2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid

C7H5NO5 — CID 150439829

IUPAC2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C1C=CC(C(=O)O)=C([N+](=O)[O-])C1
InChIInChI=1S/C7H5NO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-2H,3H2,(H,10,11)
InChIKeyHLNPRFGVMFIINA-UHFFFAOYSA-N
MW183.12 g/mol
LogP0.13
Rot. Bonds2

About 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid

2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 150439829) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID150439829
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C1C=CC(C(=O)O)=C([N+](=O)[O-])C1
InChIInChI=1S/C7H5NO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-2H,3H2,(H,10,11)
InChIKeyHLNPRFGVMFIINA-UHFFFAOYSA-N
XLogP0.13
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 50.13
H-Bond Donors ≤ 51
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'}

Analyze 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 143426427
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
ethane;2-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 144787075
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
2-nitro-5H-quinolin-6-one
CID 175609355
benzene;2-nitrobenzoic acid
CID 19891435
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318332
methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid
CID 174410606
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid (CID 150439829) is 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid is O=C1C=CC(C(=O)O)=C([N+](=O)[O-])C1.
What is the InChIKey of 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HLNPRFGVMFIINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-2H,3H2,(H,10,11).
What are the key properties of 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 183.12 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 150439829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).