5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid

C9H9NO3 — CID 22500344

IUPAC5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCON=C=C1C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H9NO3/c1-13-10-6-7-3-2-4-8(5-7)9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyMAZAUHWRXQDHLU-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.11
Rot. Bonds2

About 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid

5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 22500344) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID22500344
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCON=C=C1C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H9NO3/c1-13-10-6-7-3-2-4-8(5-7)9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyMAZAUHWRXQDHLU-UHFFFAOYSA-N
XLogP1.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.11
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-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid (CID 22500344) is 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid is CON=C=C1C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is MAZAUHWRXQDHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-10-6-7-3-2-4-8(5-7)9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid?
5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxyiminomethylidene)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 22500344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).