2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile

C11H12BrNO2 — CID 171860045

IUPAC2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C(O)C(O)CBr)c1
InChIInChI=1S/C11H12BrNO2/c1-7-2-3-8(6-13)9(4-7)11(15)10(14)5-12/h2-4,10-11,14-15H,5H2,1H3
InChIKeyZLEOANMGMRMKEA-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile

2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile (PubChem CID 171860045) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
PubChem CID171860045
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C(O)C(O)CBr)c1
InChIInChI=1S/C11H12BrNO2/c1-7-2-3-8(6-13)9(4-7)11(15)10(14)5-12/h2-4,10-11,14-15H,5H2,1H3
InChIKeyZLEOANMGMRMKEA-UHFFFAOYSA-N
XLogP1.66
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile 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

2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
2-hexan-2-yl-4-methylbenzonitrile
CID 166735818
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
CID 130685833
4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile
CID 171860400
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
CID 66510993
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile?
The IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile (CID 171860045) is 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(C(O)C(O)CBr)c1.
What is the InChIKey of 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile?
The InChIKey is ZLEOANMGMRMKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-2-3-8(6-13)9(4-7)11(15)10(14)5-12/h2-4,10-11,14-15H,5H2,1H3.
What are the key properties of 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile?
2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile has a molecular weight of 270.13 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile is sourced from PubChem (CID 171860045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).