5-isocyanato-1,2-dimethylbenzimidazole

C10H9N3O — CID 83530473

IUPAC5-isocyanato-1,2-dimethylbenzimidazole
SMILESCc1nc2cc(N=C=O)ccc2n1C
InChIInChI=1S/C10H9N3O/c1-7-12-9-5-8(11-6-14)3-4-10(9)13(7)2/h3-5H,1-2H3
InChIKeyWQWDYAVSQDMIAC-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.85
Rot. Bonds1

About 5-isocyanato-1,2-dimethylbenzimidazole

5-isocyanato-1,2-dimethylbenzimidazole (PubChem CID 83530473) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-isocyanato-1,2-dimethylbenzimidazole.

Molecular Properties

Compound Name5-isocyanato-1,2-dimethylbenzimidazole
PubChem CID83530473
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name5-isocyanato-1,2-dimethylbenzimidazole
SMILESCc1nc2cc(N=C=O)ccc2n1C
InChIInChI=1S/C10H9N3O/c1-7-12-9-5-8(11-6-14)3-4-10(9)13(7)2/h3-5H,1-2H3
InChIKeyWQWDYAVSQDMIAC-UHFFFAOYSA-N
XLogP1.85
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.85
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

2-ethyl-5-isocyanato-1-methylbenzimidazole
CID 169353178
5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
CID 117355332
1,2-dimethylbenzimidazole-5-thiol
CID 83529809
4-[(1,2-dimethylbenzimidazol-5-yl)iminomethyl]phenol
CID 3806220
1-(4-bromophenyl)-N-(1,2-dimethylbenzimidazol-5-yl)methanimine
CID 589540
2-(1,2-dimethylbenzimidazol-5-yl)ethynyl-trimethylsilane
CID 162381740
6-isocyanato-1,2,3-trimethylindole
CID 83916086
1-(1,2-dimethylbenzimidazol-5-yl)-N,N-dimethylmethanamine
CID 117043705
6-isocyanato-2,1-benzothiazole
CID 169353944
1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole
CID 174856951
(1,2-dimethylbenzimidazol-5-yl) hydrogen carbonate
CID 23091994
N-[(1-hydroxycyclobutyl)methyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 111445697

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1,2-dimethylbenzimidazole?
The IUPAC name of 5-isocyanato-1,2-dimethylbenzimidazole (CID 83530473) is 5-isocyanato-1,2-dimethylbenzimidazole.
What is the SMILES notation for 5-isocyanato-1,2-dimethylbenzimidazole?
The canonical SMILES for 5-isocyanato-1,2-dimethylbenzimidazole is Cc1nc2cc(N=C=O)ccc2n1C.
What is the InChIKey of 5-isocyanato-1,2-dimethylbenzimidazole?
The InChIKey is WQWDYAVSQDMIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-7-12-9-5-8(11-6-14)3-4-10(9)13(7)2/h3-5H,1-2H3.
What are the key properties of 5-isocyanato-1,2-dimethylbenzimidazole?
5-isocyanato-1,2-dimethylbenzimidazole has a molecular weight of 187.20 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1,2-dimethylbenzimidazole is sourced from PubChem (CID 83530473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).