(1-oxobutan-2-ylideneamino) benzoate

C11H11NO3 — CID 175932677

IUPAC(1-oxobutan-2-ylideneamino) benzoate
SMILESCCC(C=O)=NOC(=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-10(8-13)12-15-11(14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyUFVAIVKHZDZXFA-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.81
Rot. Bonds4

About (1-oxobutan-2-ylideneamino) benzoate

(1-oxobutan-2-ylideneamino) benzoate (PubChem CID 175932677) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (1-oxobutan-2-ylideneamino) benzoate.

Molecular Properties

Compound Name(1-oxobutan-2-ylideneamino) benzoate
PubChem CID175932677
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(1-oxobutan-2-ylideneamino) benzoate
SMILESCCC(C=O)=NOC(=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-10(8-13)12-15-11(14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyUFVAIVKHZDZXFA-UHFFFAOYSA-N
XLogP1.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(1-phenylpent-1-en-3-ylideneamino) 4-methoxybenzoate
CID 770356
[(Z)-[(E)-1-phenylpent-1-en-3-ylidene]amino] 4-methoxybenzoate
CID 6339517
1-oxopent-2-en-3-yl benzoate
CID 175289286
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
[(E)-ethylideneamino] benzoate
CID 59571787
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-[1-[4-(hydroxymethyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 89338659
[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate
CID 11277720
[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
CID 21025668
oxaldehydoyl benzoate
CID 54378501

Frequently Asked Questions

What is the IUPAC name of (1-oxobutan-2-ylideneamino) benzoate?
The IUPAC name of (1-oxobutan-2-ylideneamino) benzoate (CID 175932677) is (1-oxobutan-2-ylideneamino) benzoate.
What is the SMILES notation for (1-oxobutan-2-ylideneamino) benzoate?
The canonical SMILES for (1-oxobutan-2-ylideneamino) benzoate is CCC(C=O)=NOC(=O)c1ccccc1.
What is the InChIKey of (1-oxobutan-2-ylideneamino) benzoate?
The InChIKey is UFVAIVKHZDZXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-10(8-13)12-15-11(14)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of (1-oxobutan-2-ylideneamino) benzoate?
(1-oxobutan-2-ylideneamino) benzoate has a molecular weight of 205.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxobutan-2-ylideneamino) benzoate is sourced from PubChem (CID 175932677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).