6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole

C14H15N3O — CID 117355348

IUPAC6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole
SMILESCC(C)c1nc2ccc(C3(N=C=O)CC3)cc2[nH]1
InChIInChI=1S/C14H15N3O/c1-9(2)13-16-11-4-3-10(7-12(11)17-13)14(5-6-14)15-8-18/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)
InChIKeyYSJZRBARQJDTFK-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.01
Rot. Bonds3

About 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole

6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole (PubChem CID 117355348) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole
PubChem CID117355348
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole
SMILESCC(C)c1nc2ccc(C3(N=C=O)CC3)cc2[nH]1
InChIInChI=1S/C14H15N3O/c1-9(2)13-16-11-4-3-10(7-12(11)17-13)14(5-6-14)15-8-18/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)
InChIKeyYSJZRBARQJDTFK-UHFFFAOYSA-N
XLogP3.01
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-isocyanatocyclopropyl)-2H-benzotriazole
CID 117289189
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308
2-propan-2-yl-6-[(2-propan-2-yl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 1080111
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
CID 162266881
CID 162266881
5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
CID 117419194
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
CID 117326958
6-phenyl-2-propan-2-yl-1H-benzimidazole
CID 58158979
6-methylsulfonyl-2-propan-2-yl-1H-benzimidazole;molecular hydrogen
CID 142431788
N-methyl-1-(2-propan-2-yl-3H-benzimidazol-5-yl)methanamine
CID 82491783
2-propan-2-yl-1H-benzimidazole
CID 22121

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole (CID 117355348) is 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole is CC(C)c1nc2ccc(C3(N=C=O)CC3)cc2[nH]1.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole?
The InChIKey is YSJZRBARQJDTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-9(2)13-16-11-4-3-10(7-12(11)17-13)14(5-6-14)15-8-18/h3-4,7,9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole?
6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole has a molecular weight of 241.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole is sourced from PubChem (CID 117355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).