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

C11H12BrNO2 — CID 171891735

IUPAC4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C11H12BrNO2/c12-6-5-10(14)11(15)9-3-1-8(7-13)2-4-9/h1-4,10-11,14-15H,5-6H2
InChIKeySNSKXGUZLXWMDQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.74
Rot. Bonds4

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

4-(4-bromo-1,2-dihydroxybutyl)benzonitrile (PubChem CID 171891735) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile.

Molecular Properties

Compound Name4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
PubChem CID171891735
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C11H12BrNO2/c12-6-5-10(14)11(15)9-3-1-8(7-13)2-4-9/h1-4,10-11,14-15H,5-6H2
InChIKeySNSKXGUZLXWMDQ-UHFFFAOYSA-N
XLogP1.74
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.74
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

4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
CID 171893021
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
4-(1,2-dibromoethyl)benzonitrile
CID 147919374
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile?
The IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile (CID 171891735) is 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile.
What is the SMILES notation for 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile?
The canonical SMILES for 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile is N#Cc1ccc(C(O)C(O)CCBr)cc1.
What is the InChIKey of 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile?
The InChIKey is SNSKXGUZLXWMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-6-5-10(14)11(15)9-3-1-8(7-13)2-4-9/h1-4,10-11,14-15H,5-6H2.
What are the key properties of 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile?
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile has a molecular weight of 270.13 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,2-dihydroxybutyl)benzonitrile is sourced from PubChem (CID 171891735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).