1H-pyrrole-3-carbonitrile

C5H4N2 — CID 564206

IUPAC1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc[nH]c1
InChIInChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
InChIKeyPCYWMDGJYQAMCR-UHFFFAOYSA-N
MW92.10 g/mol
LogP0.89
Rot. Bonds

About 1H-pyrrole-3-carbonitrile

1H-pyrrole-3-carbonitrile (PubChem CID 564206) has the molecular formula C5H4N2 and a molecular weight of 92.10 g/mol. Its IUPAC name is 1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1H-pyrrole-3-carbonitrile
PubChem CID564206
Molecular FormulaC5H4N2
Molecular Weight92.10 g/mol
Exact Mass92.04
IUPAC Name1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc[nH]c1
InChIInChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
InChIKeyPCYWMDGJYQAMCR-UHFFFAOYSA-N
XLogP0.89
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.10
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3-carbonitrile?
The IUPAC name of 1H-pyrrole-3-carbonitrile (CID 564206) is 1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 1H-pyrrole-3-carbonitrile?
The canonical SMILES for 1H-pyrrole-3-carbonitrile is N#Cc1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-carbonitrile?
The InChIKey is PCYWMDGJYQAMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H.
What are the key properties of 1H-pyrrole-3-carbonitrile?
1H-pyrrole-3-carbonitrile has a molecular weight of 92.10 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 564206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).