4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H9NO3 — CID 142679248

IUPAC4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(=NO)C1
InChIInChI=1S/C8H9NO3/c1-5-4-6(9-12)2-3-7(5)8(10)11/h2-3,12H,4H2,1H3,(H,10,11)
InChIKeyQLEXWMVQURJMLJ-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.18
Rot. Bonds1

About 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid

4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142679248) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142679248
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=CC(=NO)C1
InChIInChI=1S/C8H9NO3/c1-5-4-6(9-12)2-3-7(5)8(10)11/h2-3,12H,4H2,1H3,(H,10,11)
InChIKeyQLEXWMVQURJMLJ-UHFFFAOYSA-N
XLogP1.18
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.18
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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Related Compounds

(E)-3-[(5E)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
CID 44224959
5-Methoxyiminocyclohexa-1,3-diene-1-carboxylic acid
CID 88506952
4-Hydroxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 88919682
(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
CID 89090066
5-Iminocyclohepta-1,6-diene-1-carboxylic acid
CID 90903419
2-Ethenyl-5-imino-4-methylidenehex-2-enoic acid
CID 123678860
Methyl 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylate
CID 140358190
2-Ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 142756192
[(Z)-butan-2-ylideneamino] cyclohexa-1,5-diene-1-carboxylate
CID 143968399
(4Z)-3-methylimino-4-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497137
(3Z)-4-methylimino-3-propylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 144497201
3,4-Bis(methylimino)cyclohexa-1,5-diene-1-carboxylic acid
CID 144570174

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 142679248) is 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1=C(C(=O)O)C=CC(=NO)C1.
What is the InChIKey of 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is QLEXWMVQURJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-4-6(9-12)2-3-7(5)8(10)11/h2-3,12H,4H2,1H3,(H,10,11).
What are the key properties of 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-2-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142679248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).