4-[(E)-hydroxyiminomethyl]benzoic acid

C8H7NO3 — CID 6905957

IUPAC4-[(E)-hydroxyiminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/O)cc1
InChIInChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)/b9-5+
InChIKeyUYCPLAQBBAOCGQ-WEVVVXLNSA-N
MW165.15 g/mol
LogP1.19
Rot. Bonds2

About 4-[(E)-hydroxyiminomethyl]benzoic acid

4-[(E)-hydroxyiminomethyl]benzoic acid (PubChem CID 6905957) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]benzoic acid
PubChem CID6905957
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name4-[(E)-hydroxyiminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/O)cc1
InChIInChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)/b9-5+
InChIKeyUYCPLAQBBAOCGQ-WEVVVXLNSA-N
XLogP1.19
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.19
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

Terephthalic Acid
CID 7489
4-Cyanobenzoic acid
CID 12087
4-Vinylbenzoic acid
CID 14098
CID 4356128
CID 4356128
benzaldehyde O-benzoyloxime
CID 11206881
p-(Cyanovinyl)benzoic acid
CID 6180381
4-fluorobenzaldehyde O-benzoyloxime
CID 11368513
3,4-difluorobenzaldehyde O-benzoyloxime
CID 11470979
4-[(Hydroxyimino)methyl]benzoic acid
CID 6808564
Methyl 4-[(hydroxyimino)methyl]benzoate
CID 6906289
(2,3,5,6-2H4)Terephthalic acid
CID 108885
Benzoic acid, 4-(2,2-dicyanoethenyl)-
CID 5328784

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]benzoic acid?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]benzoic acid (CID 6905957) is 4-[(E)-hydroxyiminomethyl]benzoic acid.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]benzoic acid?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/O)cc1.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]benzoic acid?
The InChIKey is UYCPLAQBBAOCGQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)/b9-5+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]benzoic acid?
4-[(E)-hydroxyiminomethyl]benzoic acid has a molecular weight of 165.15 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]benzoic acid is sourced from PubChem (CID 6905957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).