1-methylpyrrole-2-carbonitrile

C6H6N2 — CID 2064111

IUPAC1-methylpyrrole-2-carbonitrile
SMILESCn1cccc1C#N
InChIInChI=1S/C6H6N2/c1-8-4-2-3-6(8)5-7/h2-4H,1H3
InChIKeyJRQSGIQEBOZPHK-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.90
Rot. Bonds

About 1-methylpyrrole-2-carbonitrile

1-methylpyrrole-2-carbonitrile (PubChem CID 2064111) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methylpyrrole-2-carbonitrile
PubChem CID2064111
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name1-methylpyrrole-2-carbonitrile
SMILESCn1cccc1C#N
InChIInChI=1S/C6H6N2/c1-8-4-2-3-6(8)5-7/h2-4H,1H3
InChIKeyJRQSGIQEBOZPHK-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-2-carbonitrile?
The IUPAC name of 1-methylpyrrole-2-carbonitrile (CID 2064111) is 1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 1-methylpyrrole-2-carbonitrile is Cn1cccc1C#N.
What is the InChIKey of 1-methylpyrrole-2-carbonitrile?
The InChIKey is JRQSGIQEBOZPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-8-4-2-3-6(8)5-7/h2-4H,1H3.
What are the key properties of 1-methylpyrrole-2-carbonitrile?
1-methylpyrrole-2-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-2-carbonitrile is sourced from PubChem (CID 2064111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).