1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole

C9H6Cl3N3O — CID 174856951

IUPAC1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole
SMILESCn1c(C(Cl)(Cl)Cl)nc2cc(N=O)ccc21
InChIInChI=1S/C9H6Cl3N3O/c1-15-7-3-2-5(14-16)4-6(7)13-8(15)9(10,11)12/h2-4H,1H3
InChIKeyNCMZDEYGFIABJP-UHFFFAOYSA-N
MW278.53 g/mol
LogP3.80
Rot. Bonds1

About 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole

1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole (PubChem CID 174856951) has the molecular formula C9H6Cl3N3O and a molecular weight of 278.53 g/mol. Its IUPAC name is 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole
PubChem CID174856951
Molecular FormulaC9H6Cl3N3O
Molecular Weight278.53 g/mol
Exact Mass276.96
IUPAC Name1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole
SMILESCn1c(C(Cl)(Cl)Cl)nc2cc(N=O)ccc21
InChIInChI=1S/C9H6Cl3N3O/c1-15-7-3-2-5(14-16)4-6(7)13-8(15)9(10,11)12/h2-4H,1H3
InChIKeyNCMZDEYGFIABJP-UHFFFAOYSA-N
XLogP3.80
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-1-methyl-2-(trichloromethyl)benzimidazole
CID 135325021
6-chloro-1-methyl-2-(trichloromethyl)benzimidazole
CID 131628985
5-isocyanato-1,2-dimethylbenzimidazole
CID 83530473
1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine
CID 91444526
2-(5-tert-butyl-1-methylbenzimidazol-2-yl)propan-2-amine
CID 84632050
2-tert-butyl-1-methyl-5-propan-2-ylbenzimidazole
CID 83450237
4-[(1,2-dimethylbenzimidazol-5-yl)iminomethyl]phenol
CID 3806220
1-(4-bromophenyl)-N-(1,2-dimethylbenzimidazol-5-yl)methanimine
CID 589540
2-ethyl-5-isocyanato-1-methylbenzimidazole
CID 169353178
3-(1,5-dimethylbenzimidazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261513
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
5-[chloro(difluoro)methyl]sulfonyl-1,2-dimethylbenzimidazole
CID 12993845

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole?
The IUPAC name of 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole (CID 174856951) is 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole.
What is the SMILES notation for 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole?
The canonical SMILES for 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole is Cn1c(C(Cl)(Cl)Cl)nc2cc(N=O)ccc21.
What is the InChIKey of 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole?
The InChIKey is NCMZDEYGFIABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N3O/c1-15-7-3-2-5(14-16)4-6(7)13-8(15)9(10,11)12/h2-4H,1H3.
What are the key properties of 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole?
1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole has a molecular weight of 278.53 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitroso-2-(trichloromethyl)benzimidazole is sourced from PubChem (CID 174856951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).