3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid

C7H5NO5 — CID 175146838

IUPAC3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C([N+](=O)[O-])C=CC1=O
InChIInChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,5H,(H,10,11)
InChIKeyRBOZVSBDZIJXAD-UHFFFAOYSA-N
MW183.12 g/mol
LogP-0.01
Rot. Bonds2

About 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid

3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175146838) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175146838
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C([N+](=O)[O-])C=CC1=O
InChIInChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,5H,(H,10,11)
InChIKeyRBOZVSBDZIJXAD-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-amino-4-chloro-5-nitro-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 97304050
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CID 124848141
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CID 76845640
4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 20515066
2-nitro-4-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 150439829
3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 144923559
7-nitro-4aH-quinolin-2-one
CID 74029554
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CID 98055428
2-(3,5-dimethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64731178
6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
CID 10465353
carbonic acid;nitrobenzene
CID 68662598
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CID 158100196

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid (CID 175146838) is 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C([N+](=O)[O-])C=CC1=O.
What is the InChIKey of 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RBOZVSBDZIJXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,5H,(H,10,11).
What are the key properties of 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 183.12 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175146838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).