1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile

C12H6ClN3 — CID 114650817

IUPAC1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-n2cccc2C#N)c(Cl)c1
InChIInChI=1S/C12H6ClN3/c13-11-6-9(7-14)3-4-12(11)16-5-1-2-10(16)8-15/h1-6H
InChIKeyHHYHKPHTAFVBJB-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.87
Rot. Bonds1

About 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile

1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile (PubChem CID 114650817) has the molecular formula C12H6ClN3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
PubChem CID114650817
Molecular FormulaC12H6ClN3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-n2cccc2C#N)c(Cl)c1
InChIInChI=1S/C12H6ClN3/c13-11-6-9(7-14)3-4-12(11)16-5-1-2-10(16)8-15/h1-6H
InChIKeyHHYHKPHTAFVBJB-UHFFFAOYSA-N
XLogP2.87
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
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1-(3-chloro-2-pyridinyl)pyrrole-2-carbonitrile
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1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
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3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
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4H-pyrrolo[1,2-a]indole-6-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile (CID 114650817) is 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile is N#Cc1ccc(-n2cccc2C#N)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile?
The InChIKey is HHYHKPHTAFVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3/c13-11-6-9(7-14)3-4-12(11)16-5-1-2-10(16)8-15/h1-6H.
What are the key properties of 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile?
1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile has a molecular weight of 227.65 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).