methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate

C12H14N2O3 — CID 88827249

IUPACmethyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)=NNc1ccc(C)cc1
InChIInChI=1S/C12H14N2O3/c1-8-4-6-10(7-5-8)14-13-9(2)11(15)12(16)17-3/h4-7,14H,1-3H3
InChIKeyREQXVJHOUUOWBR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.52
Rot. Bonds4

About methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate

methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate (PubChem CID 88827249) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate
PubChem CID88827249
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)=NNc1ccc(C)cc1
InChIInChI=1S/C12H14N2O3/c1-8-4-6-10(7-5-8)14-13-9(2)11(15)12(16)17-3/h4-7,14H,1-3H3
InChIKeyREQXVJHOUUOWBR-UHFFFAOYSA-N
XLogP1.52
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate 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

methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
(3Z,4Z)-3-hydroxyimino-4-[(4-methylphenyl)hydrazinylidene]pentan-2-one
CID 137278520
ethyl 2,3-bis[(4-methylphenyl)hydrazinylidene]propanoate
CID 71428518
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
N-[bis(4-methylphenyl)methylideneamino]-4-methylaniline
CID 59951194
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
(2Z,3Z)-3-methoxyimino-2-[(4-methylphenyl)hydrazinylidene]-N-phenylpropanamide
CID 40513021
(2E,3E)-2-hydroxyimino-N-(2-methylphenyl)-3-[(4-methylphenyl)hydrazinylidene]butanamide
CID 136658152
(2E)-2-[(4-fluorophenyl)hydrazinylidene]propanoic acid
CID 156507863
(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
CID 5466429
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate?
The IUPAC name of methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate (CID 88827249) is methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate?
The canonical SMILES for methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate is COC(=O)C(=O)C(C)=NNc1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate?
The InChIKey is REQXVJHOUUOWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-4-6-10(7-5-8)14-13-9(2)11(15)12(16)17-3/h4-7,14H,1-3H3.
What are the key properties of methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate?
methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate has a molecular weight of 234.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)hydrazinylidene]-2-oxobutanoate is sourced from PubChem (CID 88827249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).