1-methylpyrrole-3-carbonitrile

C6H6N2 — CID 12730479

IUPAC1-methylpyrrole-3-carbonitrile
SMILESCn1ccc(C#N)c1
InChIInChI=1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3
InChIKeyVZSLEHOZJCZYJD-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.90
Rot. Bonds

About 1-methylpyrrole-3-carbonitrile

1-methylpyrrole-3-carbonitrile (PubChem CID 12730479) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methylpyrrole-3-carbonitrile
PubChem CID12730479
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name1-methylpyrrole-3-carbonitrile
SMILESCn1ccc(C#N)c1
InChIInChI=1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3
InChIKeyVZSLEHOZJCZYJD-UHFFFAOYSA-N
XLogP0.90
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrole-3-carbonitrile?
The IUPAC name of 1-methylpyrrole-3-carbonitrile (CID 12730479) is 1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 1-methylpyrrole-3-carbonitrile is Cn1ccc(C#N)c1.
What is the InChIKey of 1-methylpyrrole-3-carbonitrile?
The InChIKey is VZSLEHOZJCZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3.
What are the key properties of 1-methylpyrrole-3-carbonitrile?
1-methylpyrrole-3-carbonitrile has a molecular weight of 106.13 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 12730479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).