3-chloro-5-ethylbenzonitrile

C9H8ClN — CID 89040828

IUPAC3-chloro-5-ethylbenzonitrile
SMILESCCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C9H8ClN/c1-2-7-3-8(6-11)5-9(10)4-7/h3-5H,2H2,1H3
InChIKeyPMBSHRGMXXESOZ-UHFFFAOYSA-N
MW165.62 g/mol
LogP2.77
Rot. Bonds1

About 3-chloro-5-ethylbenzonitrile

3-chloro-5-ethylbenzonitrile (PubChem CID 89040828) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 3-chloro-5-ethylbenzonitrile.

Molecular Properties

Compound Name3-chloro-5-ethylbenzonitrile
PubChem CID89040828
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name3-chloro-5-ethylbenzonitrile
SMILESCCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C9H8ClN/c1-2-7-3-8(6-11)5-9(10)4-7/h3-5H,2H2,1H3
InChIKeyPMBSHRGMXXESOZ-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethylbenzonitrile?
The IUPAC name of 3-chloro-5-ethylbenzonitrile (CID 89040828) is 3-chloro-5-ethylbenzonitrile.
What is the SMILES notation for 3-chloro-5-ethylbenzonitrile?
The canonical SMILES for 3-chloro-5-ethylbenzonitrile is CCc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-ethylbenzonitrile?
The InChIKey is PMBSHRGMXXESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c1-2-7-3-8(6-11)5-9(10)4-7/h3-5H,2H2,1H3.
What are the key properties of 3-chloro-5-ethylbenzonitrile?
3-chloro-5-ethylbenzonitrile has a molecular weight of 165.62 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethylbenzonitrile is sourced from PubChem (CID 89040828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).