3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid

C7H7NO7 — CID 151631270

IUPAC3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)=C(O)C(O)([N+](=O)[O-])C1
InChIInChI=1S/C7H7NO7/c9-4-1-3(6(11)12)2-7(13,5(4)10)8(14)15/h1,9-10,13H,2H2,(H,11,12)
InChIKeyQQOGDNLWZNWION-UHFFFAOYSA-N
MW217.13 g/mol
LogP-0.31
Rot. Bonds2

About 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid

3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 151631270) has the molecular formula C7H7NO7 and a molecular weight of 217.13 g/mol. Its IUPAC name is 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID151631270
Molecular FormulaC7H7NO7
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)=C(O)C(O)([N+](=O)[O-])C1
InChIInChI=1S/C7H7NO7/c9-4-1-3(6(11)12)2-7(13,5(4)10)8(14)15/h1,9-10,13H,2H2,(H,11,12)
InChIKeyQQOGDNLWZNWION-UHFFFAOYSA-N
XLogP-0.31
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3,3,5,5-tetranitrocyclohexene-1-carboxylic acid
CID 151945062
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280
5-chloro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 141006601
5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 141006595
4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
CID 88502403
7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid
CID 174645796
1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151940722
tripentacontapotassium;pentakis(nitric acid)
CID 173441316
hydrogen peroxide;nitric acid
CID 22590704
2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 143426427
1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150737995
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid (CID 151631270) is 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(O)=C(O)C(O)([N+](=O)[O-])C1.
What is the InChIKey of 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QQOGDNLWZNWION-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO7/c9-4-1-3(6(11)12)2-7(13,5(4)10)8(14)15/h1,9-10,13H,2H2,(H,11,12).
What are the key properties of 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid?
3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 217.13 g/mol, XLogP of -0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 151631270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).