1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole

C16H12N4 — CID 123609407

IUPAC1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIInChI=1S/C16H12N4/c1-17-12-4-7-14-15(9-12)20(13-5-6-13)16(19-14)11-3-2-8-18-10-11/h2-4,7-10,13H,5-6H2
InChIKeyYHBWKOCIOQRRAJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.98
Rot. Bonds2

About 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole

1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole (PubChem CID 123609407) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole
PubChem CID123609407
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole
SMILES[C-]#[N+]c1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIInChI=1S/C16H12N4/c1-17-12-4-7-14-15(9-12)20(13-5-6-13)16(19-14)11-3-2-8-18-10-11/h2-4,7-10,13H,5-6H2
InChIKeyYHBWKOCIOQRRAJ-UHFFFAOYSA-N
XLogP3.98
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-cyclopropyl-2-pyridin-3-ylbenzimidazole
CID 121458663
1-cyclopropyl-6-isocyano-2-(6-methylpyridazin-4-yl)benzimidazole
CID 140883856
1-cyclopropyl-6-isocyano-2-[6-(trifluoromethyl)pyridazin-4-yl]benzimidazole
CID 140883844
1-cyclopropyl-2-[4-(1,1-difluoroethyl)pyrimidin-5-yl]-6-isocyanobenzimidazole
CID 140883877
1-cyclopropyl-4,6-difluoro-2-pyridin-3-ylbenzimidazole
CID 56645365
1-[2-chloro-5-(1-cyclopropyl-6-isocyanobenzimidazol-2-yl)pyrimidin-4-yl]ethanone
CID 140883885
6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole
CID 123955623
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
3-(1-ethylpiperidin-4-yl)-2-pyridin-3-ylimidazo[4,5-b]pyridine
CID 117164679
(1-cyclopropyl-2-phenylbenzimidazol-5-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190523
1-cyclopropyl-2-methyl-5-pyridin-3-ylpyrrole-3-carbaldehyde
CID 91672164
3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60783333

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole?
The IUPAC name of 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole (CID 123609407) is 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole.
What is the SMILES notation for 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole?
The canonical SMILES for 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole is [C-]#[N+]c1ccc2nc(-c3cccnc3)n(C3CC3)c2c1.
What is the InChIKey of 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole?
The InChIKey is YHBWKOCIOQRRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c1-17-12-4-7-14-15(9-12)20(13-5-6-13)16(19-14)11-3-2-8-18-10-11/h2-4,7-10,13H,5-6H2.
What are the key properties of 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole?
1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole has a molecular weight of 260.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-isocyano-2-pyridin-3-ylbenzimidazole is sourced from PubChem (CID 123609407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).