[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C13H15N3O6 — CID 2564448

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O6/c1-3-14-13(19)15-11(17)7-22-12(18)9-5-4-6-10(8(9)2)16(20)21/h4-6H,3,7H2,1-2H3,(H2,14,15,17,19)
InChIKeyQKNFGVUGWQQRMT-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.91
Rot. Bonds5

About [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564448) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564448
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O6/c1-3-14-13(19)15-11(17)7-22-12(18)9-5-4-6-10(8(9)2)16(20)21/h4-6H,3,7H2,1-2H3,(H2,14,15,17,19)
InChIKeyQKNFGVUGWQQRMT-UHFFFAOYSA-N
XLogP0.91
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-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-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate
CID 26726755
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564448) is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is CCNC(=O)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is QKNFGVUGWQQRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-3-14-13(19)15-11(17)7-22-12(18)9-5-4-6-10(8(9)2)16(20)21/h4-6H,3,7H2,1-2H3,(H2,14,15,17,19).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 309.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).