3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile

C11H6Cl2N2 — CID 15010178

IUPAC3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]c(-c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C11H6Cl2N2/c12-9-8(6-14)15-11(10(9)13)7-4-2-1-3-5-7/h1-5,15H
InChIKeyPGYMGIXSMFGCKK-UHFFFAOYSA-N
MW237.09 g/mol
LogP3.86
Rot. Bonds1

About 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile

3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile (PubChem CID 15010178) has the molecular formula C11H6Cl2N2 and a molecular weight of 237.09 g/mol. Its IUPAC name is 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile
PubChem CID15010178
Molecular FormulaC11H6Cl2N2
Molecular Weight237.09 g/mol
Exact Mass235.99
IUPAC Name3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]c(-c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C11H6Cl2N2/c12-9-8(6-14)15-11(10(9)13)7-4-2-1-3-5-7/h1-5,15H
InChIKeyPGYMGIXSMFGCKK-UHFFFAOYSA-N
XLogP3.86
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile (CID 15010178) is 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile is N#Cc1[nH]c(-c2ccccc2)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile?
The InChIKey is PGYMGIXSMFGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2/c12-9-8(6-14)15-11(10(9)13)7-4-2-1-3-5-7/h1-5,15H.
What are the key properties of 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile?
3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile has a molecular weight of 237.09 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-phenyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 15010178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).