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

C7H7NO4 — CID 152904251

IUPAC4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC([N+](=O)[O-])C=C1
InChIInChI=1S/C7H7NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-3,6H,4H2,(H,9,10)
InChIKeyUFXNRGYETIUDMW-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.60
Rot. Bonds2

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

4-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 152904251) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID152904251
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC([N+](=O)[O-])C=C1
InChIInChI=1S/C7H7NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-3,6H,4H2,(H,9,10)
InChIKeyUFXNRGYETIUDMW-UHFFFAOYSA-N
XLogP0.60
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 152904251) is 4-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-nitrocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CCC([N+](=O)[O-])C=C1.
What is the InChIKey of 4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is UFXNRGYETIUDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-3,6H,4H2,(H,9,10).
What are the key properties of 4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
4-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 152904251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).