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

C7H7NO3 — CID 88919682

IUPAC4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(=NO)C=C1
InChIInChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-3,11H,4H2,(H,9,10)
InChIKeyTWTQUXBHIQGPFI-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.79
Rot. Bonds1

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

4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 88919682) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID88919682
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(=NO)C=C1
InChIInChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-3,11H,4H2,(H,9,10)
InChIKeyTWTQUXBHIQGPFI-UHFFFAOYSA-N
XLogP0.79
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid (CID 88919682) is 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CCC(=NO)C=C1.
What is the InChIKey of 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is TWTQUXBHIQGPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-3,11H,4H2,(H,9,10).
What are the key properties of 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid?
4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 88919682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).