3-acetyl-1-methyl-5-nitrobenzimidazol-2-one

C10H9N3O4 — CID 802576

IUPAC3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9N3O4/c1-6(14)12-9-5-7(13(16)17)3-4-8(9)11(2)10(12)15/h3-5H,1-2H3
InChIKeyLKYXVBGTTQGTEE-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.91
Rot. Bonds1

About 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one

3-acetyl-1-methyl-5-nitrobenzimidazol-2-one (PubChem CID 802576) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
PubChem CID802576
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9N3O4/c1-6(14)12-9-5-7(13(16)17)3-4-8(9)11(2)10(12)15/h3-5H,1-2H3
InChIKeyLKYXVBGTTQGTEE-UHFFFAOYSA-N
XLogP0.91
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one
CID 129155592
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate
CID 2749014
1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione
CID 122177686
1-(1-methyl-5-nitroindol-2-yl)pyrrolidine-2,5-dione
CID 122233175
3-acetyl-1-cyclopropyl-4-hydroxy-6-nitroquinolin-2-one
CID 54711814
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one?
The IUPAC name of 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one (CID 802576) is 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one.
What is the SMILES notation for 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one?
The canonical SMILES for 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one is CC(=O)n1c(=O)n(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one?
The InChIKey is LKYXVBGTTQGTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-6(14)12-9-5-7(13(16)17)3-4-8(9)11(2)10(12)15/h3-5H,1-2H3.
What are the key properties of 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one?
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one has a molecular weight of 235.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-methyl-5-nitrobenzimidazol-2-one is sourced from PubChem (CID 802576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).