2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile

C15H12BrN — CID 124563961

IUPAC2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
SMILESC[C@H](Br)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C15H12BrN/c1-11(16)12-6-8-13(9-7-12)15-5-3-2-4-14(15)10-17/h2-9,11H,1H3/t11-/m0/s1
InChIKeyOJPCBOPXRPVZNS-NSHDSACASA-N
MW286.17 g/mol
LogP4.68
Rot. Bonds2

About 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile

2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile (PubChem CID 124563961) has the molecular formula C15H12BrN and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
PubChem CID124563961
Molecular FormulaC15H12BrN
Molecular Weight286.17 g/mol
Exact Mass285.02
IUPAC Name2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
SMILESC[C@H](Br)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C15H12BrN/c1-11(16)12-6-8-13(9-7-12)15-5-3-2-4-14(15)10-17/h2-9,11H,1H3/t11-/m0/s1
InChIKeyOJPCBOPXRPVZNS-NSHDSACASA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile (CID 124563961) is 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile is C[C@H](Br)c1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile?
The InChIKey is OJPCBOPXRPVZNS-NSHDSACASA-N. The full InChI is InChI=1S/C15H12BrN/c1-11(16)12-6-8-13(9-7-12)15-5-3-2-4-14(15)10-17/h2-9,11H,1H3/t11-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile?
2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile has a molecular weight of 286.17 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile is sourced from PubChem (CID 124563961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).