5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid

C8H9NO3 — CID 88506952

IUPAC5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid
SMILESCON=C1C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H9NO3/c1-12-9-7-4-2-3-6(5-7)8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyMGOADQHSPYWTCG-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.96
Rot. Bonds2

About 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid

5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 88506952) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID88506952
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid
SMILESCON=C1C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H9NO3/c1-12-9-7-4-2-3-6(5-7)8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyMGOADQHSPYWTCG-UHFFFAOYSA-N
XLogP0.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid (CID 88506952) is 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid is CON=C1C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is MGOADQHSPYWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-9-7-4-2-3-6(5-7)8(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid?
5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyiminocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 88506952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).