ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate

C12H16N2O3 — CID 5466194

IUPACethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate
SMILESCCOC(=O)N/N=C(/OCC)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-3-16-11(10-8-6-5-7-9-10)13-14-12(15)17-4-2/h5-9H,3-4H2,1-2H3,(H,14,15)/b13-11+
InChIKeyWBCSZCXJIALXHD-ACCUITESSA-N
MW236.27 g/mol
LogP2.13
Rot. Bonds4

About ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate

ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate (PubChem CID 5466194) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate.

Molecular Properties

Compound Nameethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate
PubChem CID5466194
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate
SMILESCCOC(=O)N/N=C(/OCC)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-3-16-11(10-8-6-5-7-9-10)13-14-12(15)17-4-2/h5-9H,3-4H2,1-2H3,(H,14,15)/b13-11+
InChIKeyWBCSZCXJIALXHD-ACCUITESSA-N
XLogP2.13
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate?
The IUPAC name of ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate (CID 5466194) is ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate.
What is the SMILES notation for ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate?
The canonical SMILES for ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate is CCOC(=O)N/N=C(/OCC)c1ccccc1.
What is the InChIKey of ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate?
The InChIKey is WBCSZCXJIALXHD-ACCUITESSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-16-11(10-8-6-5-7-9-10)13-14-12(15)17-4-2/h5-9H,3-4H2,1-2H3,(H,14,15)/b13-11+.
What are the key properties of ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate?
ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate has a molecular weight of 236.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-N-ethoxycarbonylbenzenecarbohydrazonate is sourced from PubChem (CID 5466194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).