SCS-C003269

2-(3,5-dibromo-1-hydroxy-4,4-dimethoxycyclohexa-2,5-dien-1-yl)acetonitrile

Chemical Structure

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Download: SDF SMILES

Source Information

Pseudoceratina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Pseudoceratinidae Genus Pseudoceratina Species NA

Hainan Island

DOI: 10.1039/b906091j · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

353.0 Da

Threshold ≤ 500

ALogP

2.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H11Br2NO3

Molecular Weight:

353.0100 Da

SMILES:

COC1(OC)C(Br)=CC(O)(CC#N)C=C1Br

InChIKey:

                        XWASOYMZPUENDD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H11Br2NO3/c1-15-10(16-2)7(11)5-9(14,3-4-13)6-8(10)12/h5-6,14H,3H2,1-2H3

Calculated Properties

ALogP:

2.192 lipophilicity

TPSA:

62.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003269

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17963

Biological Activity Data

No bioactivity data available for this compound.

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