dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate

C12H14N2O4 — CID 16646134

IUPACdimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
SMILESCOC(=O)C/C(=N\Nc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O4/c1-17-11(15)8-10(12(16)18-2)14-13-9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3/b14-10+
InChIKeyDMWPKNQDQKVJJD-GXDHUFHOSA-N
MW250.25 g/mol
LogP1.19
Rot. Bonds5

About dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate

dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate (PubChem CID 16646134) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
PubChem CID16646134
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namedimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
SMILESCOC(=O)C/C(=N\Nc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O4/c1-17-11(15)8-10(12(16)18-2)14-13-9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3/b14-10+
InChIKeyDMWPKNQDQKVJJD-GXDHUFHOSA-N
XLogP1.19
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
methyl (2E)-2-(phenylhydrazinylidene)-3-(4-phenylmethoxyphenyl)propanoate
CID 101385943
3-(phenylhydrazinylidene)pentan-2-one
CID 23263615
dimethyl (Z,4E)-3-hydroxy-4-(phenylhydrazinylidene)pent-2-enedioate
CID 171377139
N'-anilino-2-oxopropanimidamide
CID 6340113
dimethyl 2-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]butanedioate
CID 4891941
dimethyl 2-(2-methoxyphenyl)iminobutanedioate
CID 90950078
dimethyl 2-(2-fluorophenyl)iminobutanedioate
CID 123352869
methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate
CID 72942224
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
(2Z)-4-methyl-2-(phenylhydrazinylidene)pentanoic acid
CID 18965760
dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate
CID 123804912

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate?
The IUPAC name of dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate (CID 16646134) is dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate.
What is the SMILES notation for dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate?
The canonical SMILES for dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate is COC(=O)C/C(=N\Nc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate?
The InChIKey is DMWPKNQDQKVJJD-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-11(15)8-10(12(16)18-2)14-13-9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3/b14-10+.
What are the key properties of dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate?
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate has a molecular weight of 250.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate is sourced from PubChem (CID 16646134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).