2-ethyl-5-isocyanato-1-methylbenzimidazole

C11H11N3O — CID 169353178

IUPAC2-ethyl-5-isocyanato-1-methylbenzimidazole
SMILESCCc1nc2cc(N=C=O)ccc2n1C
InChIInChI=1S/C11H11N3O/c1-3-11-13-9-6-8(12-7-15)4-5-10(9)14(11)2/h4-6H,3H2,1-2H3
InChIKeyKTNKJYNSZBVQDU-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.10
Rot. Bonds2

About 2-ethyl-5-isocyanato-1-methylbenzimidazole

2-ethyl-5-isocyanato-1-methylbenzimidazole (PubChem CID 169353178) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-ethyl-5-isocyanato-1-methylbenzimidazole.

Molecular Properties

Compound Name2-ethyl-5-isocyanato-1-methylbenzimidazole
PubChem CID169353178
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name2-ethyl-5-isocyanato-1-methylbenzimidazole
SMILESCCc1nc2cc(N=C=O)ccc2n1C
InChIInChI=1S/C11H11N3O/c1-3-11-13-9-6-8(12-7-15)4-5-10(9)14(11)2/h4-6H,3H2,1-2H3
InChIKeyKTNKJYNSZBVQDU-UHFFFAOYSA-N
XLogP2.10
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.10
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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Related Compounds

5-isocyanato-1,2-dimethylbenzimidazole
CID 83530473
5-bromo-2-ethyl-1-methylbenzimidazole
CID 84701099
(5-azido-1-methylbenzimidazol-2-yl)methanol
CID 152615576
N-(3-acetamidophenyl)-2-ethyl-1-methylbenzimidazole-5-carboxamide
CID 100776792
2-ethyl-1,6,7-trimethylimidazo[4,5-f]benzimidazole
CID 23572275
2-ethyl-N-(4-fluorophenyl)-N,1-dimethylbenzimidazole-5-carboxamide
CID 100776455
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
1-heptyl-6-isocyanatoindazole
CID 169355510
N-(2-ethyl-1-methylbenzimidazol-5-yl)-1,3-benzodioxole-2-carboxamide
CID 46964212
2-(5-fluoro-1-methylbenzimidazol-2-yl)acetonitrile
CID 82332311
6-isocyanato-2,1-benzothiazole
CID 169353944
ethyl 2-(5-fluoro-1-methylbenzimidazol-2-yl)acetate
CID 79474236

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-isocyanato-1-methylbenzimidazole?
The IUPAC name of 2-ethyl-5-isocyanato-1-methylbenzimidazole (CID 169353178) is 2-ethyl-5-isocyanato-1-methylbenzimidazole.
What is the SMILES notation for 2-ethyl-5-isocyanato-1-methylbenzimidazole?
The canonical SMILES for 2-ethyl-5-isocyanato-1-methylbenzimidazole is CCc1nc2cc(N=C=O)ccc2n1C.
What is the InChIKey of 2-ethyl-5-isocyanato-1-methylbenzimidazole?
The InChIKey is KTNKJYNSZBVQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-3-11-13-9-6-8(12-7-15)4-5-10(9)14(11)2/h4-6H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-isocyanato-1-methylbenzimidazole?
2-ethyl-5-isocyanato-1-methylbenzimidazole has a molecular weight of 201.23 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-isocyanato-1-methylbenzimidazole is sourced from PubChem (CID 169353178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).