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

C11H12N2O5 — CID 18074812

IUPAC[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCNC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-7-4-3-5-8(10(7)13(16)17)11(15)18-6-9(14)12-2/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyLKPGKIGREWRSLO-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.81
Rot. Bonds4

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

[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 18074812) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID18074812
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCNC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-7-4-3-5-8(10(7)13(16)17)11(15)18-6-9(14)12-2/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyLKPGKIGREWRSLO-UHFFFAOYSA-N
XLogP0.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569084
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 15978165
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 8947367
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612095

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 18074812) is [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is CNC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is LKPGKIGREWRSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7-4-3-5-8(10(7)13(16)17)11(15)18-6-9(14)12-2/h3-5H,6H2,1-2H3,(H,12,14).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 252.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 18074812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).