3-chlorobenzonitrile

C7H4ClN — CID 13015

IUPAC3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1
InChIInChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKeyWBUOVKBZJOIOAE-UHFFFAOYSA-N
MW137.57 g/mol
LogP2.21
Rot. Bonds

About 3-chlorobenzonitrile

3-chlorobenzonitrile (PubChem CID 13015) has the molecular formula C7H4ClN and a molecular weight of 137.57 g/mol. Its IUPAC name is 3-chlorobenzonitrile.

Molecular Properties

Compound Name3-chlorobenzonitrile
PubChem CID13015
Molecular FormulaC7H4ClN
Molecular Weight137.57 g/mol
Exact Mass137.00
IUPAC Name3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1
InChIInChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKeyWBUOVKBZJOIOAE-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 3-chlorobenzonitrile?
The IUPAC name of 3-chlorobenzonitrile (CID 13015) is 3-chlorobenzonitrile.
What is the SMILES notation for 3-chlorobenzonitrile?
The canonical SMILES for 3-chlorobenzonitrile is N#Cc1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzonitrile?
The InChIKey is WBUOVKBZJOIOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H.
What are the key properties of 3-chlorobenzonitrile?
3-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 3-chlorobenzonitrile is sourced from PubChem (CID 13015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).