ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate

C13H16N2O4 — CID 90120945

IUPACethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
SMILESCCOC(=O)N/N=C/c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H16N2O4/c1-3-18-12(16)11-7-5-10(6-8-11)9-14-15-13(17)19-4-2/h5-9H,3-4H2,1-2H3,(H,15,17)/b14-9+
InChIKeyCHOALQFRNDEZIE-NTEUORMPSA-N
MW264.28 g/mol
LogP1.94
Rot. Bonds5

About ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate

ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate (PubChem CID 90120945) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
PubChem CID90120945
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
SMILESCCOC(=O)N/N=C/c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H16N2O4/c1-3-18-12(16)11-7-5-10(6-8-11)9-14-15-13(17)19-4-2/h5-9H,3-4H2,1-2H3,(H,15,17)/b14-9+
InChIKeyCHOALQFRNDEZIE-NTEUORMPSA-N
XLogP1.94
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate
CID 134122547
ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate?
The IUPAC name of ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate (CID 90120945) is ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate is CCOC(=O)N/N=C/c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate?
The InChIKey is CHOALQFRNDEZIE-NTEUORMPSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-18-12(16)11-7-5-10(6-8-11)9-14-15-13(17)19-4-2/h5-9H,3-4H2,1-2H3,(H,15,17)/b14-9+.
What are the key properties of ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate?
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 90120945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).