[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate

C20H22N2O7 — CID 2561767

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1OCC
InChIInChI=1S/C20H22N2O7/c1-4-27-17-10-9-14(11-18(17)28-5-2)20(24)29-12-19(23)21-15-7-6-8-16(13(15)3)22(25)26/h6-11H,4-5,12H2,1-3H3,(H,21,23)
InChIKeyMJSMPYGUCRSPAQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.50
Rot. Bonds9

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 2561767) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID2561767
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1OCC
InChIInChI=1S/C20H22N2O7/c1-4-27-17-10-9-14(11-18(17)28-5-2)20(24)29-12-19(23)21-15-7-6-8-16(13(15)3)22(25)26/h6-11H,4-5,12H2,1-3H3,(H,21,23)
InChIKeyMJSMPYGUCRSPAQ-UHFFFAOYSA-N
XLogP3.50
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.50
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-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate (CID 2561767) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1OCC.
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is MJSMPYGUCRSPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-27-17-10-9-14(11-18(17)28-5-2)20(24)29-12-19(23)21-15-7-6-8-16(13(15)3)22(25)26/h6-11H,4-5,12H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 2561767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).