3-(3-chlorophenyl)prop-2-ynenitrile

C9H4ClN — CID 83694834

IUPAC3-(3-chlorophenyl)prop-2-ynenitrile
SMILESN#CC#Cc1cccc(Cl)c1
InChIInChI=1S/C9H4ClN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H
InChIKeyPTVRFXLWFOULPN-UHFFFAOYSA-N
MW161.59 g/mol
LogP2.22
Rot. Bonds

About 3-(3-chlorophenyl)prop-2-ynenitrile

3-(3-chlorophenyl)prop-2-ynenitrile (PubChem CID 83694834) has the molecular formula C9H4ClN and a molecular weight of 161.59 g/mol. Its IUPAC name is 3-(3-chlorophenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)prop-2-ynenitrile
PubChem CID83694834
Molecular FormulaC9H4ClN
Molecular Weight161.59 g/mol
Exact Mass161.00
IUPAC Name3-(3-chlorophenyl)prop-2-ynenitrile
SMILESN#CC#Cc1cccc(Cl)c1
InChIInChI=1S/C9H4ClN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H
InChIKeyPTVRFXLWFOULPN-UHFFFAOYSA-N
XLogP2.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)prop-2-ynenitrile?
The IUPAC name of 3-(3-chlorophenyl)prop-2-ynenitrile (CID 83694834) is 3-(3-chlorophenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-chlorophenyl)prop-2-ynenitrile is N#CC#Cc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)prop-2-ynenitrile?
The InChIKey is PTVRFXLWFOULPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H.
What are the key properties of 3-(3-chlorophenyl)prop-2-ynenitrile?
3-(3-chlorophenyl)prop-2-ynenitrile has a molecular weight of 161.59 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)prop-2-ynenitrile is sourced from PubChem (CID 83694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).