3-chloro-5-methylbenzonitrile

C8H6ClN — CID 10487036

IUPAC3-chloro-5-methylbenzonitrile
SMILESCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C8H6ClN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChIKeyVQMCGWDQAVDACL-UHFFFAOYSA-N
MW151.60 g/mol
LogP2.52
Rot. Bonds

About 3-chloro-5-methylbenzonitrile

3-chloro-5-methylbenzonitrile (PubChem CID 10487036) has the molecular formula C8H6ClN and a molecular weight of 151.60 g/mol. Its IUPAC name is 3-chloro-5-methylbenzonitrile.

Molecular Properties

Compound Name3-chloro-5-methylbenzonitrile
PubChem CID10487036
Molecular FormulaC8H6ClN
Molecular Weight151.60 g/mol
Exact Mass151.02
IUPAC Name3-chloro-5-methylbenzonitrile
SMILESCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C8H6ClN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChIKeyVQMCGWDQAVDACL-UHFFFAOYSA-N
XLogP2.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.60
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylbenzonitrile?
The IUPAC name of 3-chloro-5-methylbenzonitrile (CID 10487036) is 3-chloro-5-methylbenzonitrile.
What is the SMILES notation for 3-chloro-5-methylbenzonitrile?
The canonical SMILES for 3-chloro-5-methylbenzonitrile is Cc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-methylbenzonitrile?
The InChIKey is VQMCGWDQAVDACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3.
What are the key properties of 3-chloro-5-methylbenzonitrile?
3-chloro-5-methylbenzonitrile has a molecular weight of 151.60 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylbenzonitrile is sourced from PubChem (CID 10487036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).