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

C10H11N3O4 — CID 752226

IUPAC5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C
InChIInChI=1S/C10H11N3O4/c1-11-6-4-8(13(15)16)9(17-3)5-7(6)12(2)10(11)14/h4-5H,1-3H3
InChIKeyKWRYGPCQCPMEFS-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.79
Rot. Bonds2

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

5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 752226) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID752226
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C
InChIInChI=1S/C10H11N3O4/c1-11-6-4-8(13(15)16)9(17-3)5-7(6)12(2)10(11)14/h4-5H,1-3H3
InChIKeyKWRYGPCQCPMEFS-UHFFFAOYSA-N
XLogP0.79
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.79
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

5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one
CID 754961
5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 177352251
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259612
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 137073540
N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
CID 22434010
4-methoxy-5-nitro-1H-pyridin-2-one
CID 26370134
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 752226) is 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one is COc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C.
What is the InChIKey of 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is KWRYGPCQCPMEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-11-6-4-8(13(15)16)9(17-3)5-7(6)12(2)10(11)14/h4-5H,1-3H3.
What are the key properties of 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 237.22 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 752226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).