benzonitrile

C7H5N — CID 7505

IUPACbenzonitrile
SMILESN#Cc1ccccc1
InChIInChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKeyJFDZBHWFFUWGJE-UHFFFAOYSA-N
MW103.12 g/mol
LogP1.56
Rot. Bonds

About benzonitrile

benzonitrile (PubChem CID 7505) has the molecular formula C7H5N and a molecular weight of 103.12 g/mol. Its IUPAC name is benzonitrile.

Molecular Properties

Compound Namebenzonitrile
PubChem CID7505
Molecular FormulaC7H5N
Molecular Weight103.12 g/mol
Exact Mass103.04
IUPAC Namebenzonitrile
SMILESN#Cc1ccccc1
InChIInChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKeyJFDZBHWFFUWGJE-UHFFFAOYSA-N
XLogP1.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzonitrile?
The IUPAC name of benzonitrile (CID 7505) is benzonitrile.
What is the SMILES notation for benzonitrile?
The canonical SMILES for benzonitrile is N#Cc1ccccc1.
What is the InChIKey of benzonitrile?
The InChIKey is JFDZBHWFFUWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H.
What are the key properties of benzonitrile?
benzonitrile has a molecular weight of 103.12 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile is sourced from PubChem (CID 7505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).