5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one

C11H11N3O4 — CID 177352251

IUPAC5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCC(=O)c1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C
InChIInChI=1S/C11H11N3O4/c1-6(15)7-4-9-10(5-8(7)14(17)18)13(3)11(16)12(9)2/h4-5H,1-3H3
InChIKeyRVHHZCDPDGBSDQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.99
Rot. Bonds2

About 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 177352251) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID177352251
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCC(=O)c1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C
InChIInChI=1S/C11H11N3O4/c1-6(15)7-4-9-10(5-8(7)14(17)18)13(3)11(16)12(9)2/h4-5H,1-3H3
InChIKeyRVHHZCDPDGBSDQ-UHFFFAOYSA-N
XLogP0.99
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.99
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-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)methylideneamino]urea
CID 168533159
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 177352251) is 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one is CC(=O)c1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C.
What is the InChIKey of 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is RVHHZCDPDGBSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6(15)7-4-9-10(5-8(7)14(17)18)13(3)11(16)12(9)2/h4-5H,1-3H3.
What are the key properties of 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 249.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 177352251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).