4-benzoyloxyiminobutanoic acid

C11H11NO4 — CID 54486782

IUPAC4-benzoyloxyiminobutanoic acid
SMILESO=C(O)CCC=NOC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c13-10(14)7-4-8-12-16-11(15)9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H,13,14)
InChIKeyXSWIMMANFXHZRD-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.69
Rot. Bonds5

About 4-benzoyloxyiminobutanoic acid

4-benzoyloxyiminobutanoic acid (PubChem CID 54486782) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-benzoyloxyiminobutanoic acid.

Molecular Properties

Compound Name4-benzoyloxyiminobutanoic acid
PubChem CID54486782
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-benzoyloxyiminobutanoic acid
SMILESO=C(O)CCC=NOC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c13-10(14)7-4-8-12-16-11(15)9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H,13,14)
InChIKeyXSWIMMANFXHZRD-UHFFFAOYSA-N
XLogP1.69
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-ethylideneamino] benzoate
CID 59571787
[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate
CID 87113581
[(E)-(2-hydroxyphenyl)methylideneamino] benzoate
CID 135684142
3-benzoyloxypropanoic acid
CID 21263483
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate
CID 2782151
[(E)-(3,5-difluorophenyl)methylideneamino] benzoate
CID 11536244
[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
CID 15636099
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
4-[2-[(4-oxo-4-phenylbutylidene)amino]ethylimino]-1-phenylbutan-1-one
CID 71435376
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
[(Z)-naphthalen-1-ylmethylideneamino] 4-methoxybenzoate
CID 101383681

Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxyiminobutanoic acid?
The IUPAC name of 4-benzoyloxyiminobutanoic acid (CID 54486782) is 4-benzoyloxyiminobutanoic acid.
What is the SMILES notation for 4-benzoyloxyiminobutanoic acid?
The canonical SMILES for 4-benzoyloxyiminobutanoic acid is O=C(O)CCC=NOC(=O)c1ccccc1.
What is the InChIKey of 4-benzoyloxyiminobutanoic acid?
The InChIKey is XSWIMMANFXHZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10(14)7-4-8-12-16-11(15)9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H,13,14).
What are the key properties of 4-benzoyloxyiminobutanoic acid?
4-benzoyloxyiminobutanoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxyiminobutanoic acid is sourced from PubChem (CID 54486782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).