3-(4-chlorophenyl)butanenitrile

C10H10ClN — CID 3071100

IUPAC3-(4-chlorophenyl)butanenitrile
SMILESCC(CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,8H,6H2,1H3
InChIKeyVHMBYIQGEOYEDY-UHFFFAOYSA-N
MW179.65 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-chlorophenyl)butanenitrile

3-(4-chlorophenyl)butanenitrile (PubChem CID 3071100) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 3-(4-chlorophenyl)butanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)butanenitrile
PubChem CID3071100
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name3-(4-chlorophenyl)butanenitrile
SMILESCC(CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,8H,6H2,1H3
InChIKeyVHMBYIQGEOYEDY-UHFFFAOYSA-N
XLogP3.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)butanenitrile?
The IUPAC name of 3-(4-chlorophenyl)butanenitrile (CID 3071100) is 3-(4-chlorophenyl)butanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)butanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)butanenitrile is CC(CC#N)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)butanenitrile?
The InChIKey is VHMBYIQGEOYEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,8H,6H2,1H3.
What are the key properties of 3-(4-chlorophenyl)butanenitrile?
3-(4-chlorophenyl)butanenitrile has a molecular weight of 179.65 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)butanenitrile is sourced from PubChem (CID 3071100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).