5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one

C9H8BrN3O2 — CID 176759658

IUPAC5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(N=O)c(Br)cc21
InChIInChI=1S/C9H8BrN3O2/c1-12-7-3-5(10)6(11-15)4-8(7)13(2)9(12)14/h3-4H,1-2H3
InChIKeyIOPOZTPEMPDUKY-UHFFFAOYSA-N
MW270.09 g/mol
LogP2.04
Rot. Bonds1

About 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one

5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one (PubChem CID 176759658) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one
PubChem CID176759658
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(N=O)c(Br)cc21
InChIInChI=1S/C9H8BrN3O2/c1-12-7-3-5(10)6(11-15)4-8(7)13(2)9(12)14/h3-4H,1-2H3
InChIKeyIOPOZTPEMPDUKY-UHFFFAOYSA-N
XLogP2.04
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
5-bromo-6-isocyanato-1,3-dimethylbenzimidazol-2-one
CID 169353053
5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
CID 165459709
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
1,3,5,6-tetramethylbenzimidazol-2-one
CID 23560568
5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225
5-bromo-6-[(4-methoxyphenyl)iminomethyl]-1,3-dimethylbenzimidazol-2-one
CID 50885037
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350107
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350096
5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one
CID 104645862

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one (CID 176759658) is 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one is Cn1c(=O)n(C)c2cc(N=O)c(Br)cc21.
What is the InChIKey of 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one?
The InChIKey is IOPOZTPEMPDUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-12-7-3-5(10)6(11-15)4-8(7)13(2)9(12)14/h3-4H,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one?
5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one has a molecular weight of 270.09 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one is sourced from PubChem (CID 176759658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).