2-bromo-3-phenylbenzonitrile

C13H8BrN — CID 141263565

IUPAC2-bromo-3-phenylbenzonitrile
SMILESN#Cc1cccc(-c2ccccc2)c1Br
InChIInChI=1S/C13H8BrN/c14-13-11(9-15)7-4-8-12(13)10-5-2-1-3-6-10/h1-8H
InChIKeyKSNDACGBKHEBKX-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.99
Rot. Bonds1

About 2-bromo-3-phenylbenzonitrile

2-bromo-3-phenylbenzonitrile (PubChem CID 141263565) has the molecular formula C13H8BrN and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-bromo-3-phenylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-phenylbenzonitrile
PubChem CID141263565
Molecular FormulaC13H8BrN
Molecular Weight258.12 g/mol
Exact Mass256.98
IUPAC Name2-bromo-3-phenylbenzonitrile
SMILESN#Cc1cccc(-c2ccccc2)c1Br
InChIInChI=1S/C13H8BrN/c14-13-11(9-15)7-4-8-12(13)10-5-2-1-3-6-10/h1-8H
InChIKeyKSNDACGBKHEBKX-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-phenylbenzonitrile?
The IUPAC name of 2-bromo-3-phenylbenzonitrile (CID 141263565) is 2-bromo-3-phenylbenzonitrile.
What is the SMILES notation for 2-bromo-3-phenylbenzonitrile?
The canonical SMILES for 2-bromo-3-phenylbenzonitrile is N#Cc1cccc(-c2ccccc2)c1Br.
What is the InChIKey of 2-bromo-3-phenylbenzonitrile?
The InChIKey is KSNDACGBKHEBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN/c14-13-11(9-15)7-4-8-12(13)10-5-2-1-3-6-10/h1-8H.
What are the key properties of 2-bromo-3-phenylbenzonitrile?
2-bromo-3-phenylbenzonitrile has a molecular weight of 258.12 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenylbenzonitrile is sourced from PubChem (CID 141263565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).