[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate

C17H16N2O6 — CID 7861707

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C17H16N2O6/c1-11-3-6-13(19(22)23)9-15(11)18-16(20)10-25-17(21)12-4-7-14(24-2)8-5-12/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXJMBBLXOCSOHJM-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.71
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate (PubChem CID 7861707) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
PubChem CID7861707
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C17H16N2O6/c1-11-3-6-13(19(22)23)9-15(11)18-16(20)10-25-17(21)12-4-7-14(24-2)8-5-12/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXJMBBLXOCSOHJM-UHFFFAOYSA-N
XLogP2.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23802628
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-methoxybenzoate
CID 2510209
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569529
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate (CID 7861707) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate?
The InChIKey is XJMBBLXOCSOHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11-3-6-13(19(22)23)9-15(11)18-16(20)10-25-17(21)12-4-7-14(24-2)8-5-12/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 344.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate is sourced from PubChem (CID 7861707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).