methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate

C12H14N2O3 — CID 134940950

IUPACmethyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate
SMILESCOC(=O)/C(C)=N/N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-9(12(16)17-3)13-14(2)11(15)10-7-5-4-6-8-10/h4-8H,1-3H3/b13-9+
InChIKeyLQUJQYBWWOMMEL-UKTHLTGXSA-N
MW234.25 g/mol
LogP1.31
Rot. Bonds3

About methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate

methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate (PubChem CID 134940950) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate
PubChem CID134940950
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate
SMILESCOC(=O)/C(C)=N/N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-9(12(16)17-3)13-14(2)11(15)10-7-5-4-6-8-10/h4-8H,1-3H3/b13-9+
InChIKeyLQUJQYBWWOMMEL-UKTHLTGXSA-N
XLogP1.31
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-nitrosobenzamide
CID 44486
Benzoic acid, (1-carboxyethylidene)hydrazide
CID 5399093
Ethyl 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 655517
(2Z)-2-[(Phenylformamido)imino]propanoic acid
CID 5360813
Benzoic acid, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670212
Methyl 3-(1-benzoyl-2,2-dimethylhydrazinyl)-2-methylpropanoate
CID 13670218
Benzoic acid, 1-(3-ethoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 24835171
methyl (4-methyl-1-oxophthalazin-2(1H)-yl)acetate
CID 723035
ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate
CID 134858691
2,4-Dimethyl-1,2-dihydrophthalazin-1-one
CID 2147961
Pyruvic acid benzoyl hydrazone
CID 33493
Ethyl 2-(2-benzoylhydrazono)propanoate
CID 2793559

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate?
The IUPAC name of methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate (CID 134940950) is methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate.
What is the SMILES notation for methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate?
The canonical SMILES for methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate is COC(=O)/C(C)=N/N(C)C(=O)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate?
The InChIKey is LQUJQYBWWOMMEL-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(12(16)17-3)13-14(2)11(15)10-7-5-4-6-8-10/h4-8H,1-3H3/b13-9+.
What are the key properties of methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate?
methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate has a molecular weight of 234.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate is sourced from PubChem (CID 134940950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).