2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile

C13H8ClNOS — CID 21391785

IUPAC2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)c2cccs2)c1Cl
InChIInChI=1S/C13H8ClNOS/c14-12-9(6-7-15)3-1-4-10(12)13(16)11-5-2-8-17-11/h1-5,8H,6H2
InChIKeyWAQNLNDHYFGAOP-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.70
Rot. Bonds3

About 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile

2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile (PubChem CID 21391785) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile
PubChem CID21391785
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)c2cccs2)c1Cl
InChIInChI=1S/C13H8ClNOS/c14-12-9(6-7-15)3-1-4-10(12)13(16)11-5-2-8-17-11/h1-5,8H,6H2
InChIKeyWAQNLNDHYFGAOP-UHFFFAOYSA-N
XLogP3.70
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile (CID 21391785) is 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile is N#CCc1cccc(C(=O)c2cccs2)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile?
The InChIKey is WAQNLNDHYFGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-12-9(6-7-15)3-1-4-10(12)13(16)11-5-2-8-17-11/h1-5,8H,6H2.
What are the key properties of 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile?
2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile has a molecular weight of 261.73 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(thiophene-2-carbonyl)phenyl]acetonitrile is sourced from PubChem (CID 21391785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).