1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole

C17H19N3O — CID 117451607

IUPAC1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole
SMILESCc1nc2cc(C3(N=C=O)CCCC3)ccc2n1C1CC1
InChIInChI=1S/C17H19N3O/c1-12-19-15-10-13(17(18-11-21)8-2-3-9-17)4-7-16(15)20(12)14-5-6-14/h4,7,10,14H,2-3,5-6,8-9H2,1H3
InChIKeyDNYMZGLRBQYISL-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.78
Rot. Bonds3

About 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole

1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole (PubChem CID 117451607) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole
PubChem CID117451607
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole
SMILESCc1nc2cc(C3(N=C=O)CCCC3)ccc2n1C1CC1
InChIInChI=1S/C17H19N3O/c1-12-19-15-10-13(17(18-11-21)8-2-3-9-17)4-7-16(15)20(12)14-5-6-14/h4,7,10,14H,2-3,5-6,8-9H2,1H3
InChIKeyDNYMZGLRBQYISL-UHFFFAOYSA-N
XLogP3.78
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole?
The IUPAC name of 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole (CID 117451607) is 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole.
What is the SMILES notation for 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole?
The canonical SMILES for 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole is Cc1nc2cc(C3(N=C=O)CCCC3)ccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole?
The InChIKey is DNYMZGLRBQYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-19-15-10-13(17(18-11-21)8-2-3-9-17)4-7-16(15)20(12)14-5-6-14/h4,7,10,14H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole?
1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole has a molecular weight of 281.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole is sourced from PubChem (CID 117451607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).