2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile

C10H9BrClN — CID 63215527

IUPAC2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile
SMILESN#CC(CBr)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9BrClN/c11-6-9(7-13)5-8-1-3-10(12)4-2-8/h1-4,9H,5-6H2
InChIKeyUUZUHZIPGOXGON-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.42
Rot. Bonds3

About 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile

2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile (PubChem CID 63215527) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile
PubChem CID63215527
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile
SMILESN#CC(CBr)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9BrClN/c11-6-9(7-13)5-8-1-3-10(12)4-2-8/h1-4,9H,5-6H2
InChIKeyUUZUHZIPGOXGON-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
CID 66043094
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
3-(bromomethyl)-4-(4-chlorophenyl)butan-2-one
CID 101123334
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
3-(4-chlorophenyl)-2-cyano-N,N-dimethylpropanamide
CID 82116808
(3R)-4-[4-(4-chlorophenyl)phenyl]-3-hydroxybutanenitrile
CID 125477803
3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide
CID 82119393
1-bromo-2-[1-bromo-3-(4-chlorophenyl)propan-2-yl]benzene
CID 79454411
1-[2-(bromomethyl)-6-methylheptyl]-4-chlorobenzene
CID 83168156
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile?
The IUPAC name of 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile (CID 63215527) is 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile.
What is the SMILES notation for 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile?
The canonical SMILES for 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile is N#CC(CBr)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile?
The InChIKey is UUZUHZIPGOXGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c11-6-9(7-13)5-8-1-3-10(12)4-2-8/h1-4,9H,5-6H2.
What are the key properties of 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile?
2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile has a molecular weight of 258.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile is sourced from PubChem (CID 63215527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).