6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid

C8H5N3O5 — CID 22707612

IUPAC6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O5/c12-7(13)3-1-4-5(10-8(14)9-4)2-6(3)11(15)16/h1-2H,(H,12,13)(H2,9,10,14)
InChIKeyDSMFGYCOGKEIQQ-UHFFFAOYSA-N
MW223.14 g/mol
LogP0.46
Rot. Bonds2

About 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid

6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 22707612) has the molecular formula C8H5N3O5 and a molecular weight of 223.14 g/mol. Its IUPAC name is 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID22707612
Molecular FormulaC8H5N3O5
Molecular Weight223.14 g/mol
Exact Mass223.02
IUPAC Name6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O5/c12-7(13)3-1-4-5(10-8(14)9-4)2-6(3)11(15)16/h1-2H,(H,12,13)(H2,9,10,14)
InChIKeyDSMFGYCOGKEIQQ-UHFFFAOYSA-N
XLogP0.46
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
CID 131882464
CID 131882464
4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
CID 88777503
4-carboxy-3-nitrophenolate
CID 54708016
2-hydrazinyl-5-nitroterephthalic acid
CID 163903740
5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 158575172
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 22707612) is 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid is O=C(O)c1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is DSMFGYCOGKEIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O5/c12-7(13)3-1-4-5(10-8(14)9-4)2-6(3)11(15)16/h1-2H,(H,12,13)(H2,9,10,14).
What are the key properties of 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid?
6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 223.14 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 22707612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).