[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate

C18H18N2O7 — CID 2528009

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1OC
InChIInChI=1S/C18H18N2O7/c1-11-13(7-5-8-14(11)20(23)24)19-16(21)10-27-18(22)12-6-4-9-15(25-2)17(12)26-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyNMXJRSHZASAZFA-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.72
Rot. Bonds7

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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 2528009) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID2528009
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1OC
InChIInChI=1S/C18H18N2O7/c1-11-13(7-5-8-14(11)20(23)24)19-16(21)10-27-18(22)12-6-4-9-15(25-2)17(12)26-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyNMXJRSHZASAZFA-UHFFFAOYSA-N
XLogP2.72
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.72
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-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2116222
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 46924880

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 2528009) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1OC.
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is NMXJRSHZASAZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-11-13(7-5-8-14(11)20(23)24)19-16(21)10-27-18(22)12-6-4-9-15(25-2)17(12)26-3/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 374.35 g/mol, XLogP of 2.72, 7 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] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2528009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).