N-(3-oxobutan-2-yl)benzenecarboximidate

C11H12NO2- — CID 71416296

IUPACN-(3-oxobutan-2-yl)benzenecarboximidate
SMILESCC(=O)C(C)/N=C(\[O-])c1ccccc1
InChIInChI=1S/C11H13NO2/c1-8(9(2)13)12-11(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)/p-1
InChIKeyPYLGVRCYAIRMBQ-UHFFFAOYSA-M
MW190.22 g/mol
LogP0.77
Rot. Bonds3

About N-(3-oxobutan-2-yl)benzenecarboximidate

N-(3-oxobutan-2-yl)benzenecarboximidate (PubChem CID 71416296) has the molecular formula C11H12NO2- and a molecular weight of 190.22 g/mol. Its IUPAC name is N-(3-oxobutan-2-yl)benzenecarboximidate.

Molecular Properties

Compound NameN-(3-oxobutan-2-yl)benzenecarboximidate
PubChem CID71416296
Molecular FormulaC11H12NO2-
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC NameN-(3-oxobutan-2-yl)benzenecarboximidate
SMILESCC(=O)C(C)/N=C(\[O-])c1ccccc1
InChIInChI=1S/C11H13NO2/c1-8(9(2)13)12-11(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)/p-1
InChIKeyPYLGVRCYAIRMBQ-UHFFFAOYSA-M
XLogP0.77
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(3-oxobutan-2-yl)benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
CID 19782430
3-hydroxybutan-2-one;1-phenylethanone
CID 70281576
butane-2,3-diol;diphenylmethanone
CID 175235923
ethane;benzoate
CID 161103305
acetic acid;diphenylmethanone;hydrate
CID 161284686
ethane;benzoate
CID 90830280
2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid
CID 157095783
(2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 25141038
dimethyl(diphenyl)phosphanium benzoate
CID 18355987
dialuminum;tris(2-hydroxypropanoate);tribenzoate
CID 70022371
3-methyl-4-phenylpent-4-en-2-one
CID 130028619

Frequently Asked Questions

What is the IUPAC name of N-(3-oxobutan-2-yl)benzenecarboximidate?
The IUPAC name of N-(3-oxobutan-2-yl)benzenecarboximidate (CID 71416296) is N-(3-oxobutan-2-yl)benzenecarboximidate.
What is the SMILES notation for N-(3-oxobutan-2-yl)benzenecarboximidate?
The canonical SMILES for N-(3-oxobutan-2-yl)benzenecarboximidate is CC(=O)C(C)/N=C(\[O-])c1ccccc1.
What is the InChIKey of N-(3-oxobutan-2-yl)benzenecarboximidate?
The InChIKey is PYLGVRCYAIRMBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO2/c1-8(9(2)13)12-11(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)/p-1.
What are the key properties of N-(3-oxobutan-2-yl)benzenecarboximidate?
N-(3-oxobutan-2-yl)benzenecarboximidate has a molecular weight of 190.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobutan-2-yl)benzenecarboximidate is sourced from PubChem (CID 71416296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).