6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole

C12H13N3O — CID 169354820

IUPAC6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole
SMILESCC(C)Cc1nc2ccc(N=C=O)cc2[nH]1
InChIInChI=1S/C12H13N3O/c1-8(2)5-12-14-10-4-3-9(13-7-16)6-11(10)15-12/h3-4,6,8H,5H2,1-2H3,(H,14,15)
InChIKeyYSGFUOOFHYBSQW-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.73
Rot. Bonds3

About 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole

6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole (PubChem CID 169354820) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole
PubChem CID169354820
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole
SMILESCC(C)Cc1nc2ccc(N=C=O)cc2[nH]1
InChIInChI=1S/C12H13N3O/c1-8(2)5-12-14-10-4-3-9(13-7-16)6-11(10)15-12/h3-4,6,8H,5H2,1-2H3,(H,14,15)
InChIKeyYSGFUOOFHYBSQW-UHFFFAOYSA-N
XLogP2.73
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.73
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

6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole
CID 169354322
6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole
CID 169354176
N-methyl-1-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]methanamine
CID 84683142
2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 169352881
1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
CID 168639641
5-chloro-6-methyl-2-(2-methylpropyl)-1H-benzimidazole
CID 165144427
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
6-ethyl-2-(2-methylbutyl)-1H-benzimidazole
CID 114875306
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethanol
CID 102488846
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135
2-[(3R)-3-hydroxybutyl]-3H-benzimidazole-5-carboxylate
CID 6937344
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337147

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole?
The IUPAC name of 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole (CID 169354820) is 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole.
What is the SMILES notation for 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole?
The canonical SMILES for 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole is CC(C)Cc1nc2ccc(N=C=O)cc2[nH]1.
What is the InChIKey of 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole?
The InChIKey is YSGFUOOFHYBSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8(2)5-12-14-10-4-3-9(13-7-16)6-11(10)15-12/h3-4,6,8H,5H2,1-2H3,(H,14,15).
What are the key properties of 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole?
6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole has a molecular weight of 215.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole is sourced from PubChem (CID 169354820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).