2-chlorobenzonitrile

C7H4ClN — CID 13391

IUPAC2-chlorobenzonitrile
SMILESN#Cc1ccccc1Cl
InChIInChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKeyNHWQMJMIYICNBP-UHFFFAOYSA-N
MW137.57 g/mol
LogP2.21
Rot. Bonds

About 2-chlorobenzonitrile

2-chlorobenzonitrile (PubChem CID 13391) has the molecular formula C7H4ClN and a molecular weight of 137.57 g/mol. Its IUPAC name is 2-chlorobenzonitrile.

Molecular Properties

Compound Name2-chlorobenzonitrile
PubChem CID13391
Molecular FormulaC7H4ClN
Molecular Weight137.57 g/mol
Exact Mass137.00
IUPAC Name2-chlorobenzonitrile
SMILESN#Cc1ccccc1Cl
InChIInChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKeyNHWQMJMIYICNBP-UHFFFAOYSA-N
XLogP2.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzonitrile?
The IUPAC name of 2-chlorobenzonitrile (CID 13391) is 2-chlorobenzonitrile.
What is the SMILES notation for 2-chlorobenzonitrile?
The canonical SMILES for 2-chlorobenzonitrile is N#Cc1ccccc1Cl.
What is the InChIKey of 2-chlorobenzonitrile?
The InChIKey is NHWQMJMIYICNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H.
What are the key properties of 2-chlorobenzonitrile?
2-chlorobenzonitrile has a molecular weight of 137.57 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzonitrile is sourced from PubChem (CID 13391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).