3-methyl-2H-pyrrole-4-carbonitrile

C6H6N2 — CID 58099562

IUPAC3-methyl-2H-pyrrole-4-carbonitrile
SMILESCC1=C(C#N)C=NC1
InChIInChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h4H,3H2,1H3
InChIKeyUVIOZZJWUIADFF-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.91
Rot. Bonds

About 3-methyl-2H-pyrrole-4-carbonitrile

3-methyl-2H-pyrrole-4-carbonitrile (PubChem CID 58099562) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 3-methyl-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2H-pyrrole-4-carbonitrile
PubChem CID58099562
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name3-methyl-2H-pyrrole-4-carbonitrile
SMILESCC1=C(C#N)C=NC1
InChIInChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h4H,3H2,1H3
InChIKeyUVIOZZJWUIADFF-UHFFFAOYSA-N
XLogP0.91
TPSA36.15 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 ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-pyrrole-4-carbonitrile?
The IUPAC name of 3-methyl-2H-pyrrole-4-carbonitrile (CID 58099562) is 3-methyl-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2H-pyrrole-4-carbonitrile?
The canonical SMILES for 3-methyl-2H-pyrrole-4-carbonitrile is CC1=C(C#N)C=NC1.
What is the InChIKey of 3-methyl-2H-pyrrole-4-carbonitrile?
The InChIKey is UVIOZZJWUIADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-5-3-8-4-6(5)2-7/h4H,3H2,1H3.
What are the key properties of 3-methyl-2H-pyrrole-4-carbonitrile?
3-methyl-2H-pyrrole-4-carbonitrile has a molecular weight of 106.13 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 58099562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).