3-(4-chlorobenzoyl)thiophene-2-carbonitrile

C12H6ClNOS — CID 162418008

IUPAC3-(4-chlorobenzoyl)thiophene-2-carbonitrile
SMILESN#Cc1sccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H6ClNOS/c13-9-3-1-8(2-4-9)12(15)10-5-6-16-11(10)7-14/h1-6H
InChIKeyNSJLKFILYLKCQD-UHFFFAOYSA-N
MW247.71 g/mol
LogP3.50
Rot. Bonds2

About 3-(4-chlorobenzoyl)thiophene-2-carbonitrile

3-(4-chlorobenzoyl)thiophene-2-carbonitrile (PubChem CID 162418008) has the molecular formula C12H6ClNOS and a molecular weight of 247.71 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)thiophene-2-carbonitrile
PubChem CID162418008
Molecular FormulaC12H6ClNOS
Molecular Weight247.71 g/mol
Exact Mass246.99
IUPAC Name3-(4-chlorobenzoyl)thiophene-2-carbonitrile
SMILESN#Cc1sccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H6ClNOS/c13-9-3-1-8(2-4-9)12(15)10-5-6-16-11(10)7-14/h1-6H
InChIKeyNSJLKFILYLKCQD-UHFFFAOYSA-N
XLogP3.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)thiophene-2-carbonitrile?
The IUPAC name of 3-(4-chlorobenzoyl)thiophene-2-carbonitrile (CID 162418008) is 3-(4-chlorobenzoyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-(4-chlorobenzoyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-(4-chlorobenzoyl)thiophene-2-carbonitrile is N#Cc1sccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorobenzoyl)thiophene-2-carbonitrile?
The InChIKey is NSJLKFILYLKCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNOS/c13-9-3-1-8(2-4-9)12(15)10-5-6-16-11(10)7-14/h1-6H.
What are the key properties of 3-(4-chlorobenzoyl)thiophene-2-carbonitrile?
3-(4-chlorobenzoyl)thiophene-2-carbonitrile has a molecular weight of 247.71 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)thiophene-2-carbonitrile is sourced from PubChem (CID 162418008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).