4-[4-(bromomethyl)phenyl]butanenitrile

C11H12BrN — CID 22616137

IUPAC4-[4-(bromomethyl)phenyl]butanenitrile
SMILESN#CCCCc1ccc(CBr)cc1
InChIInChI=1S/C11H12BrN/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h4-7H,1-3,9H2
InChIKeyRPMSHXSHUPTBIU-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.43
Rot. Bonds4

About 4-[4-(bromomethyl)phenyl]butanenitrile

4-[4-(bromomethyl)phenyl]butanenitrile (PubChem CID 22616137) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]butanenitrile
PubChem CID22616137
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name4-[4-(bromomethyl)phenyl]butanenitrile
SMILESN#CCCCc1ccc(CBr)cc1
InChIInChI=1S/C11H12BrN/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h4-7H,1-3,9H2
InChIKeyRPMSHXSHUPTBIU-UHFFFAOYSA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
4-(3-cyanopropyl)benzonitrile
CID 83927462
5-(4-aminophenyl)pentanenitrile
CID 13350835
2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine
CID 167692290
4-(4-pyrrol-1-ylphenyl)butanenitrile
CID 154096687
4-anthracen-2-ylbutanenitrile
CID 102026436
4-(4-cyanobutyl)benzoic acid
CID 134098566
5-(4-nitrophenyl)pentanenitrile
CID 13350834
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
CID 19789029
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
6-oxo-9-phenylnonanenitrile
CID 12034522
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]butanenitrile?
The IUPAC name of 4-[4-(bromomethyl)phenyl]butanenitrile (CID 22616137) is 4-[4-(bromomethyl)phenyl]butanenitrile.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]butanenitrile?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]butanenitrile is N#CCCCc1ccc(CBr)cc1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]butanenitrile?
The InChIKey is RPMSHXSHUPTBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c12-9-11-6-4-10(5-7-11)3-1-2-8-13/h4-7H,1-3,9H2.
What are the key properties of 4-[4-(bromomethyl)phenyl]butanenitrile?
4-[4-(bromomethyl)phenyl]butanenitrile has a molecular weight of 238.13 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]butanenitrile is sourced from PubChem (CID 22616137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).