2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile

C12H14BrNO2 — CID 171892072

IUPAC2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H14BrNO2/c1-8-2-3-9(7-14)10(6-8)12(16)11(15)4-5-13/h2-3,6,11-12,15-16H,4-5H2,1H3
InChIKeyLADDLZWWYLCWSY-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.05
Rot. Bonds4

About 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile

2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile (PubChem CID 171892072) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
PubChem CID171892072
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H14BrNO2/c1-8-2-3-9(7-14)10(6-8)12(16)11(15)4-5-13/h2-3,6,11-12,15-16H,4-5H2,1H3
InChIKeyLADDLZWWYLCWSY-UHFFFAOYSA-N
XLogP2.05
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
CID 171860045
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
2-hexan-2-yl-4-methylbenzonitrile
CID 166735818
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
CID 171892057
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856
1-(2,4-dimethylphenyl)pentane-1,2-diol
CID 103454853

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile?
The IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile (CID 171892072) is 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(C(O)C(O)CCBr)c1.
What is the InChIKey of 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile?
The InChIKey is LADDLZWWYLCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-2-3-9(7-14)10(6-8)12(16)11(15)4-5-13/h2-3,6,11-12,15-16H,4-5H2,1H3.
What are the key properties of 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile?
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile has a molecular weight of 284.15 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile is sourced from PubChem (CID 171892072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).