1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile

C12H9ClN2 — CID 19759418

IUPAC1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2cccc2C#N)cc1Cl
InChIInChI=1S/C12H9ClN2/c1-9-4-5-10(7-12(9)13)15-6-2-3-11(15)8-14/h2-7H,1H3
InChIKeySZLDXNPEALXDRM-UHFFFAOYSA-N
MW216.67 g/mol
LogP3.31
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile

1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile (PubChem CID 19759418) has the molecular formula C12H9ClN2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
PubChem CID19759418
Molecular FormulaC12H9ClN2
Molecular Weight216.67 g/mol
Exact Mass216.05
IUPAC Name1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2cccc2C#N)cc1Cl
InChIInChI=1S/C12H9ClN2/c1-9-4-5-10(7-12(9)13)15-6-2-3-11(15)8-14/h2-7H,1H3
InChIKeySZLDXNPEALXDRM-UHFFFAOYSA-N
XLogP3.31
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile (CID 19759418) is 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile is Cc1ccc(-n2cccc2C#N)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile?
The InChIKey is SZLDXNPEALXDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2/c1-9-4-5-10(7-12(9)13)15-6-2-3-11(15)8-14/h2-7H,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile?
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile has a molecular weight of 216.67 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 19759418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).