1H-pyrrole-3,4-dicarbonitrile

C6H3N3 — CID 575904

IUPAC1H-pyrrole-3,4-dicarbonitrile
SMILESN#Cc1c[nH]cc1C#N
InChIInChI=1S/C6H3N3/c7-1-5-3-9-4-6(5)2-8/h3-4,9H
InChIKeyCDMBNXFQNKVZEM-UHFFFAOYSA-N
MW117.11 g/mol
LogP0.76
Rot. Bonds

About 1H-pyrrole-3,4-dicarbonitrile

1H-pyrrole-3,4-dicarbonitrile (PubChem CID 575904) has the molecular formula C6H3N3 and a molecular weight of 117.11 g/mol. Its IUPAC name is 1H-pyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name1H-pyrrole-3,4-dicarbonitrile
PubChem CID575904
Molecular FormulaC6H3N3
Molecular Weight117.11 g/mol
Exact Mass117.03
IUPAC Name1H-pyrrole-3,4-dicarbonitrile
SMILESN#Cc1c[nH]cc1C#N
InChIInChI=1S/C6H3N3/c7-1-5-3-9-4-6(5)2-8/h3-4,9H
InChIKeyCDMBNXFQNKVZEM-UHFFFAOYSA-N
XLogP0.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.11
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3,4-dicarbonitrile?
The IUPAC name of 1H-pyrrole-3,4-dicarbonitrile (CID 575904) is 1H-pyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 1H-pyrrole-3,4-dicarbonitrile?
The canonical SMILES for 1H-pyrrole-3,4-dicarbonitrile is N#Cc1c[nH]cc1C#N.
What is the InChIKey of 1H-pyrrole-3,4-dicarbonitrile?
The InChIKey is CDMBNXFQNKVZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3/c7-1-5-3-9-4-6(5)2-8/h3-4,9H.
What are the key properties of 1H-pyrrole-3,4-dicarbonitrile?
1H-pyrrole-3,4-dicarbonitrile has a molecular weight of 117.11 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 575904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).