1-methyl-2,5-dihydropyrrole-2-carbonitrile

C6H8N2 — CID 67239709

IUPAC1-methyl-2,5-dihydropyrrole-2-carbonitrile
SMILESCN1CC=CC1C#N
InChIInChI=1S/C6H8N2/c1-8-4-2-3-6(8)5-7/h2-3,6H,4H2,1H3
InChIKeyQPSBQGVXZSMRDQ-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.38
Rot. Bonds

About 1-methyl-2,5-dihydropyrrole-2-carbonitrile

1-methyl-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 67239709) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1-methyl-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-2,5-dihydropyrrole-2-carbonitrile
PubChem CID67239709
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name1-methyl-2,5-dihydropyrrole-2-carbonitrile
SMILESCN1CC=CC1C#N
InChIInChI=1S/C6H8N2/c1-8-4-2-3-6(8)5-7/h2-3,6H,4H2,1H3
InChIKeyQPSBQGVXZSMRDQ-UHFFFAOYSA-N
XLogP0.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-2,5-dihydropyrrole-2-carbonitrile (CID 67239709) is 1-methyl-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-2,5-dihydropyrrole-2-carbonitrile is CN1CC=CC1C#N.
What is the InChIKey of 1-methyl-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is QPSBQGVXZSMRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-8-4-2-3-6(8)5-7/h2-3,6H,4H2,1H3.
What are the key properties of 1-methyl-2,5-dihydropyrrole-2-carbonitrile?
1-methyl-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 108.14 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 67239709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).