dimethyl 2-(benzoylhydrazinylidene)propanedioate

C12H12N2O5 — CID 570080

IUPACdimethyl 2-(benzoylhydrazinylidene)propanedioate
SMILESCOC(=O)C(=NNC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C12H12N2O5/c1-18-11(16)9(12(17)19-2)13-14-10(15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyMIWUQQMAAYVZOJ-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.12
Rot. Bonds4

About dimethyl 2-(benzoylhydrazinylidene)propanedioate

dimethyl 2-(benzoylhydrazinylidene)propanedioate (PubChem CID 570080) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is dimethyl 2-(benzoylhydrazinylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(benzoylhydrazinylidene)propanedioate
PubChem CID570080
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namedimethyl 2-(benzoylhydrazinylidene)propanedioate
SMILESCOC(=O)C(=NNC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C12H12N2O5/c1-18-11(16)9(12(17)19-2)13-14-10(15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyMIWUQQMAAYVZOJ-UHFFFAOYSA-N
XLogP0.12
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 2-(1-methylethylidene)hydrazide
CID 18868
Benzoic acid, (1-carboxyethylidene)hydrazide
CID 5399093
(2Z)-2-[(Phenylformamido)imino]propanoic acid
CID 5360813
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
N-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]benzamide
CID 6380006
ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate
CID 134858691
(2E)-2-(benzoylhydrazinylidene)acetic acid
CID 9566377
Butanoic acid, 3-(2,6-difluorobenzoylhydrazino)-2-hydroximino-, ethyl ester
CID 135404100
(E)-Ethyl 2-(2-(4-fluorobenzoyl)hydrazono)acetate
CID 46174207
Pyruvic acid benzoyl hydrazone
CID 33493
(2E)-[(4-Methylbenzoyl)hydrazono]acetic acid
CID 9555082
N'-[2-(Hydroxyimino)-1-methylpropylidene]benzohydrazide
CID 135478298

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(benzoylhydrazinylidene)propanedioate?
The IUPAC name of dimethyl 2-(benzoylhydrazinylidene)propanedioate (CID 570080) is dimethyl 2-(benzoylhydrazinylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(benzoylhydrazinylidene)propanedioate?
The canonical SMILES for dimethyl 2-(benzoylhydrazinylidene)propanedioate is COC(=O)C(=NNC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(benzoylhydrazinylidene)propanedioate?
The InChIKey is MIWUQQMAAYVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-11(16)9(12(17)19-2)13-14-10(15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15).
What are the key properties of dimethyl 2-(benzoylhydrazinylidene)propanedioate?
dimethyl 2-(benzoylhydrazinylidene)propanedioate has a molecular weight of 264.24 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzoylhydrazinylidene)propanedioate is sourced from PubChem (CID 570080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).