2-(4-bromobutanoyl)benzonitrile

C11H10BrNO — CID 146009980

IUPAC2-(4-bromobutanoyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)CCCBr
InChIInChI=1S/C11H10BrNO/c12-7-3-6-11(14)10-5-2-1-4-9(10)8-13/h1-2,4-5H,3,6-7H2
InChIKeyADUCICITEJNRCD-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.92
Rot. Bonds4

About 2-(4-bromobutanoyl)benzonitrile

2-(4-bromobutanoyl)benzonitrile (PubChem CID 146009980) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-(4-bromobutanoyl)benzonitrile.

Molecular Properties

Compound Name2-(4-bromobutanoyl)benzonitrile
PubChem CID146009980
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name2-(4-bromobutanoyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)CCCBr
InChIInChI=1S/C11H10BrNO/c12-7-3-6-11(14)10-5-2-1-4-9(10)8-13/h1-2,4-5H,3,6-7H2
InChIKeyADUCICITEJNRCD-UHFFFAOYSA-N
XLogP2.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octanoylbenzonitrile
CID 141041732
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
2-cyanobenzoyl bromide
CID 154315508
methyl 2-(3-bromopropanoyl)-6-cyanobenzoate
CID 134649369
6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
CID 146007142
2-cyanobenzoate
CID 6995029
tris(2-cyanobenzoate);indium(3+)
CID 22604626
2-iodo-3-octanoylbenzonitrile
CID 146265413
2-cyano-N-[6-[(2-cyanobenzoyl)amino]hexyl]benzamide
CID 19777006
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
CID 170475485
2-(2-bromoethyl)benzonitrile
CID 57227888

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutanoyl)benzonitrile?
The IUPAC name of 2-(4-bromobutanoyl)benzonitrile (CID 146009980) is 2-(4-bromobutanoyl)benzonitrile.
What is the SMILES notation for 2-(4-bromobutanoyl)benzonitrile?
The canonical SMILES for 2-(4-bromobutanoyl)benzonitrile is N#Cc1ccccc1C(=O)CCCBr.
What is the InChIKey of 2-(4-bromobutanoyl)benzonitrile?
The InChIKey is ADUCICITEJNRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c12-7-3-6-11(14)10-5-2-1-4-9(10)8-13/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(4-bromobutanoyl)benzonitrile?
2-(4-bromobutanoyl)benzonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutanoyl)benzonitrile is sourced from PubChem (CID 146009980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).