4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid

C12H9NO4 — CID 6890370

IUPAC4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIInChI=1S/C12H9NO4/c14-12(15)9-3-1-8(2-4-9)11-6-5-10(17-11)7-13-16/h1-7,16H,(H,14,15)/b13-7+
InChIKeyOWTKDWQYIWOMGQ-NTUHNPAUSA-N
MW231.21 g/mol
LogP2.45
Rot. Bonds3

About 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid

4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid (PubChem CID 6890370) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
PubChem CID6890370
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIInChI=1S/C12H9NO4/c14-12(15)9-3-1-8(2-4-9)11-6-5-10(17-11)7-13-16/h1-7,16H,(H,14,15)/b13-7+
InChIKeyOWTKDWQYIWOMGQ-NTUHNPAUSA-N
XLogP2.45
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzamide
CID 50885343
4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 6115254
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
4-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 772353
(NE)-N-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 19869736
4-[5-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1207687
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid (CID 6890370) is 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=N/O)o2)cc1.
What is the InChIKey of 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid?
The InChIKey is OWTKDWQYIWOMGQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H9NO4/c14-12(15)9-3-1-8(2-4-9)11-6-5-10(17-11)7-13-16/h1-7,16H,(H,14,15)/b13-7+.
What are the key properties of 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid?
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid has a molecular weight of 231.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6890370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).