4-phenyl-1H-pyrrole-3-carbonitrile

C11H8N2 — CID 3721460

IUPAC4-phenyl-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]cc1-c1ccccc1
InChIInChI=1S/C11H8N2/c12-6-10-7-13-8-11(10)9-4-2-1-3-5-9/h1-5,7-8,13H
InChIKeyBMMCNKYHQAKJBN-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.55
Rot. Bonds1

About 4-phenyl-1H-pyrrole-3-carbonitrile

4-phenyl-1H-pyrrole-3-carbonitrile (PubChem CID 3721460) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-phenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-phenyl-1H-pyrrole-3-carbonitrile
PubChem CID3721460
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name4-phenyl-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]cc1-c1ccccc1
InChIInChI=1S/C11H8N2/c12-6-10-7-13-8-11(10)9-4-2-1-3-5-9/h1-5,7-8,13H
InChIKeyBMMCNKYHQAKJBN-UHFFFAOYSA-N
XLogP2.55
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-phenyl-1H-pyrrole-3-carbonitrile (CID 3721460) is 4-phenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-phenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-phenyl-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]cc1-c1ccccc1.
What is the InChIKey of 4-phenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is BMMCNKYHQAKJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c12-6-10-7-13-8-11(10)9-4-2-1-3-5-9/h1-5,7-8,13H.
What are the key properties of 4-phenyl-1H-pyrrole-3-carbonitrile?
4-phenyl-1H-pyrrole-3-carbonitrile has a molecular weight of 168.20 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 3721460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).