[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C12H13N3O7 — CID 8894565

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O7/c1-2-21-12(18)14-10(16)6-22-11(17)7-3-4-8(13)9(5-7)15(19)20/h3-5H,2,6,13H2,1H3,(H,14,16,18)
InChIKeyIJCSPSQKQCYNLU-UHFFFAOYSA-N
MW311.25 g/mol
LogP0.61
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 8894565) has the molecular formula C12H13N3O7 and a molecular weight of 311.25 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID8894565
Molecular FormulaC12H13N3O7
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O7/c1-2-21-12(18)14-10(16)6-22-11(17)7-3-4-8(13)9(5-7)15(19)20/h3-5H,2,6,13H2,1H3,(H,14,16,18)
InChIKeyIJCSPSQKQCYNLU-UHFFFAOYSA-N
XLogP0.61
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
pentyl 4-amino-3-nitrobenzoate
CID 14047496
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 8894565) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is CCOC(=O)NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is IJCSPSQKQCYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O7/c1-2-21-12(18)14-10(16)6-22-11(17)7-3-4-8(13)9(5-7)15(19)20/h3-5H,2,6,13H2,1H3,(H,14,16,18).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 311.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 8894565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).