1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate

C18H16N2O7 — CID 18085476

IUPAC1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C18H16N2O7/c1-11-9-14(20(24)25)7-8-15(11)19-16(21)10-27-18(23)13-5-3-12(4-6-13)17(22)26-2/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyLEYUBGZSMNSOFY-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.49
Rot. Bonds6

About 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate (PubChem CID 18085476) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
PubChem CID18085476
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C18H16N2O7/c1-11-9-14(20(24)25)7-8-15(11)19-16(21)10-27-18(23)13-5-3-12(4-6-13)17(22)26-2/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyLEYUBGZSMNSOFY-UHFFFAOYSA-N
XLogP2.49
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.49
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-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18280294
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960602
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate (CID 18085476) is 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The InChIKey is LEYUBGZSMNSOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-11-9-14(20(24)25)7-8-15(11)19-16(21)10-27-18(23)13-5-3-12(4-6-13)17(22)26-2/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate has a molecular weight of 372.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 18085476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).