ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate

C13H15N3O4 — CID 86679089

IUPACethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate
SMILESCCOC(=O)c1ccccc1C(N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C13H15N3O4/c1-3-19-12(17)10-8-6-5-7-9(10)11(15-16-14)13(18)20-4-2/h5-8,11H,3-4H2,1-2H3
InChIKeyDEPXREMBIGPNPJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate

ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate (PubChem CID 86679089) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate
PubChem CID86679089
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Nameethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate
SMILESCCOC(=O)c1ccccc1C(N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C13H15N3O4/c1-3-19-12(17)10-8-6-5-7-9(10)11(15-16-14)13(18)20-4-2/h5-8,11H,3-4H2,1-2H3
InChIKeyDEPXREMBIGPNPJ-UHFFFAOYSA-N
XLogP2.78
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Amino-2-tert-butoxy-2-oxoethyl)benzoic acid
CID 67299553
Methyl 2-(aminomethyl)benzoate
CID 2760944
Methyl 2-(azidomethyl)benzoate
CID 15539575
Phthaloyl glutamate
CID 129816138
3-azido-3H-2-benzofuran-1-one
CID 134835606
Azidomethyl-3-fluorobenzoic acid methyl ester
CID 86614630
Methyl 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-fluorobenzoate
CID 175439748
Methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate
CID 176795414
ethyl 2-[(Z)-2-azido-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 13169202
8-Azidooctyl 2-(2-((8-azidooctyl)oxy)-2-oxoethyl)benzoate
CID 129831168
1,3-Diazidopropan-2-yl 2-(2-((1,3-diazidopropan-2-yl)oxy)-2-oxoethyl)benzoate
CID 129831169
ethyl 2-[(Z)-2-azido-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 134869040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate?
The IUPAC name of ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate (CID 86679089) is ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate.
What is the SMILES notation for ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate?
The canonical SMILES for ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate is CCOC(=O)c1ccccc1C(N=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate?
The InChIKey is DEPXREMBIGPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-19-12(17)10-8-6-5-7-9(10)11(15-16-14)13(18)20-4-2/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate?
ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate has a molecular weight of 277.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 86679089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).