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

C11H6Cl2N2 — CID 14623231

IUPAC4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(Cl)c1Cl
InChIInChI=1S/C11H6Cl2N2/c12-9-8(6-14)10(15-11(9)13)7-4-2-1-3-5-7/h1-5,15H
InChIKeyVZLCCMXIXARYNV-UHFFFAOYSA-N
MW237.09 g/mol
LogP3.86
Rot. Bonds1

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

4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile (PubChem CID 14623231) has the molecular formula C11H6Cl2N2 and a molecular weight of 237.09 g/mol. Its IUPAC name is 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile
PubChem CID14623231
Molecular FormulaC11H6Cl2N2
Molecular Weight237.09 g/mol
Exact Mass235.99
IUPAC Name4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(Cl)c1Cl
InChIInChI=1S/C11H6Cl2N2/c12-9-8(6-14)10(15-11(9)13)7-4-2-1-3-5-7/h1-5,15H
InChIKeyVZLCCMXIXARYNV-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 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile (CID 14623231) is 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile is N#Cc1c(-c2ccccc2)[nH]c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is VZLCCMXIXARYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2/c12-9-8(6-14)10(15-11(9)13)7-4-2-1-3-5-7/h1-5,15H.
What are the key properties of 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile?
4,5-dichloro-2-phenyl-1H-pyrrole-3-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 4,5-dichloro-2-phenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 14623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).