2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile

C17H12N4 — CID 102525411

IUPAC2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(-c2ccc(C3=CC=CC3)cc2)nc(C#N)c1C#N
InChIInChI=1S/C17H12N4/c1-21-16(11-19)15(10-18)20-17(21)14-8-6-13(7-9-14)12-4-2-3-5-12/h2-4,6-9H,5H2,1H3
InChIKeyOKWVATNAJURFMB-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.17
Rot. Bonds2

About 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile

2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile (PubChem CID 102525411) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile
PubChem CID102525411
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(-c2ccc(C3=CC=CC3)cc2)nc(C#N)c1C#N
InChIInChI=1S/C17H12N4/c1-21-16(11-19)15(10-18)20-17(21)14-8-6-13(7-9-14)12-4-2-3-5-12/h2-4,6-9H,5H2,1H3
InChIKeyOKWVATNAJURFMB-UHFFFAOYSA-N
XLogP3.17
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile (CID 102525411) is 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile is Cn1c(-c2ccc(C3=CC=CC3)cc2)nc(C#N)c1C#N.
What is the InChIKey of 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile?
The InChIKey is OKWVATNAJURFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-21-16(11-19)15(10-18)20-17(21)14-8-6-13(7-9-14)12-4-2-3-5-12/h2-4,6-9H,5H2,1H3.
What are the key properties of 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile?
2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 102525411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).