3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile

C10H10BrNO2 — CID 171871303

IUPAC3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
SMILESCc1c(Br)cccc1C(O)C(O)C#N
InChIInChI=1S/C10H10BrNO2/c1-6-7(3-2-4-8(6)11)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3
InChIKeyZRKNAXCGQFXONN-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.68
Rot. Bonds2

About 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile

3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871303) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871303
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
SMILESCc1c(Br)cccc1C(O)C(O)C#N
InChIInChI=1S/C10H10BrNO2/c1-6-7(3-2-4-8(6)11)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3
InChIKeyZRKNAXCGQFXONN-UHFFFAOYSA-N
XLogP1.68
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
CID 164892436
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
2,3-dihydroxy-3-(1H-indol-7-yl)propanenitrile
CID 171870401
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171871457
2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
CID 83925967
2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171869952

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile (CID 171871303) is 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile is Cc1c(Br)cccc1C(O)C(O)C#N.
What is the InChIKey of 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is ZRKNAXCGQFXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6-7(3-2-4-8(6)11)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3.
What are the key properties of 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile?
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 256.10 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).