[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate

C12H12N2O7 — CID 2501944

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O7/c1-2-20-12(17)13-10(15)7-21-11(16)8-3-5-9(6-4-8)14(18)19/h3-6H,2,7H2,1H3,(H,13,15,17)
InChIKeyMCROKLQSCMGGHW-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.02
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2501944) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2501944
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O7/c1-2-20-12(17)13-10(15)7-21-11(16)8-3-5-9(6-4-8)14(18)19/h3-6H,2,7H2,1H3,(H,13,15,17)
InChIKeyMCROKLQSCMGGHW-UHFFFAOYSA-N
XLogP1.02
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate 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-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
2-oxobutyl 4-nitrobenzoate
CID 121296257
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate (CID 2501944) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate is CCOC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is MCROKLQSCMGGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-2-20-12(17)13-10(15)7-21-11(16)8-3-5-9(6-4-8)14(18)19/h3-6H,2,7H2,1H3,(H,13,15,17).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 296.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2501944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).