3-(4-chlorophenyl)propanenitrile

C9H8ClN — CID 2757845

IUPAC3-(4-chlorophenyl)propanenitrile
SMILESN#CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKeyPVNUPDOGDDNZBB-UHFFFAOYSA-N
MW165.62 g/mol
LogP2.80
Rot. Bonds2

About 3-(4-chlorophenyl)propanenitrile

3-(4-chlorophenyl)propanenitrile (PubChem CID 2757845) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanenitrile
PubChem CID2757845
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name3-(4-chlorophenyl)propanenitrile
SMILESN#CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKeyPVNUPDOGDDNZBB-UHFFFAOYSA-N
XLogP2.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 17604
CID 17604
CID 14085
CID 14085
CID 241582
CID 241582
CID 13391
CID 13391
CID 15847
CID 15847
CID 12163
CID 12163
CID 11041961
CID 11041961
CID 13015
CID 13015
CID 80566
CID 80566
CID 5371673
CID 5371673
CID 682089
CID 682089
CID 23053
CID 23053

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propanenitrile?
The IUPAC name of 3-(4-chlorophenyl)propanenitrile (CID 2757845) is 3-(4-chlorophenyl)propanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)propanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)propanenitrile is N#CCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propanenitrile?
The InChIKey is PVNUPDOGDDNZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2.
What are the key properties of 3-(4-chlorophenyl)propanenitrile?
3-(4-chlorophenyl)propanenitrile has a molecular weight of 165.62 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanenitrile is sourced from PubChem (CID 2757845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).