ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate

C13H15N3O7 — CID 135033411

IUPACethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O7/c1-3-22-12(18)14-15(13(19)23-4-2)11(17)9-5-7-10(8-6-9)16(20)21/h5-8H,3-4H2,1-2H3,(H,14,18)
InChIKeyMJUOOEALOWKWNY-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.85
Rot. Bonds4

About ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate

ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate (PubChem CID 135033411) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
PubChem CID135033411
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O7/c1-3-22-12(18)14-15(13(19)23-4-2)11(17)9-5-7-10(8-6-9)16(20)21/h5-8H,3-4H2,1-2H3,(H,14,18)
InChIKeyMJUOOEALOWKWNY-UHFFFAOYSA-N
XLogP1.85
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.85
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'}

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate
CID 22748206
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate (CID 135033411) is ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate is CCOC(=O)NN(C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate?
The InChIKey is MJUOOEALOWKWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-3-22-12(18)14-15(13(19)23-4-2)11(17)9-5-7-10(8-6-9)16(20)21/h5-8H,3-4H2,1-2H3,(H,14,18).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate?
ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate has a molecular weight of 325.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate is sourced from PubChem (CID 135033411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).