1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate

C12H12N2O7 — CID 2429676

IUPAC1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCNC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O7/c1-13-10(15)6-21-12(17)8-3-7(11(16)20-2)4-9(5-8)14(18)19/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyJHZAUKZOWPZALQ-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.28
Rot. Bonds5

About 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 2429676) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID2429676
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCNC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O7/c1-13-10(15)6-21-12(17)8-3-7(11(16)20-2)4-9(5-8)14(18)19/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyJHZAUKZOWPZALQ-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
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

1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230743
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
3-O-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2467635
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847
1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 16958719
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 2429676) is 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate is CNC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is JHZAUKZOWPZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-13-10(15)6-21-12(17)8-3-7(11(16)20-2)4-9(5-8)14(18)19/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 296.24 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2429676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).