5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one

C14H19N3O4 — CID 754961

IUPAC5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])n(C(C)C)c(=O)n2C(C)C
InChIInChI=1S/C14H19N3O4/c1-8(2)15-10-6-12(17(19)20)13(21-5)7-11(10)16(9(3)4)14(15)18/h6-9H,1-5H3
InChIKeyHAHXOISQQOGJMO-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.88
Rot. Bonds4

About 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one

5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one (PubChem CID 754961) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one.

Molecular Properties

Compound Name5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one
PubChem CID754961
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one
SMILESCOc1cc2c(cc1[N+](=O)[O-])n(C(C)C)c(=O)n2C(C)C
InChIInChI=1S/C14H19N3O4/c1-8(2)15-10-6-12(17(19)20)13(21-5)7-11(10)16(9(3)4)14(15)18/h6-9H,1-5H3
InChIKeyHAHXOISQQOGJMO-UHFFFAOYSA-N
XLogP2.88
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.88
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-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
4-methoxy-5-nitro-1H-pyridin-2-one
CID 26370134
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine
CID 112720882
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one?
The IUPAC name of 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one (CID 754961) is 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one.
What is the SMILES notation for 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one?
The canonical SMILES for 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one is COc1cc2c(cc1[N+](=O)[O-])n(C(C)C)c(=O)n2C(C)C.
What is the InChIKey of 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one?
The InChIKey is HAHXOISQQOGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)15-10-6-12(17(19)20)13(21-5)7-11(10)16(9(3)4)14(15)18/h6-9H,1-5H3.
What are the key properties of 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one?
5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one has a molecular weight of 293.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-nitro-1,3-di(propan-2-yl)benzimidazol-2-one is sourced from PubChem (CID 754961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).