4-methyl-1H-pyrrole-3-carbonitrile

C6H6N2 — CID 3797915

IUPAC4-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1c[nH]cc1C#N
InChIInChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3
InChIKeyXFDDOTKUCLKYAV-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.19
Rot. Bonds

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

4-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 3797915) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 4-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-1H-pyrrole-3-carbonitrile
PubChem CID3797915
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name4-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1c[nH]cc1C#N
InChIInChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3
InChIKeyXFDDOTKUCLKYAV-UHFFFAOYSA-N
XLogP1.19
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-methyl-1H-pyrrole-3-carbonitrile (CID 3797915) is 4-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-methyl-1H-pyrrole-3-carbonitrile is Cc1c[nH]cc1C#N.
What is the InChIKey of 4-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is XFDDOTKUCLKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h3-4,8H,1H3.
What are the key properties of 4-methyl-1H-pyrrole-3-carbonitrile?
4-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 106.13 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 3797915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).