methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate

C17H16N2O6 — CID 7965140

IUPACmethyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(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)10-25-14-7-4-12(5-8-14)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyGKMVMKWEVUIWKB-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate

methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate (PubChem CID 7965140) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
PubChem CID7965140
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(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)10-25-14-7-4-12(5-8-14)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyGKMVMKWEVUIWKB-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'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
2-(4-iodophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 55326089
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
2-(3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 926865
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
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 methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate (CID 7965140) is methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
The InChIKey is GKMVMKWEVUIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11-3-6-13(19(22)23)9-15(11)18-16(20)10-25-14-7-4-12(5-8-14)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate 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 methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7965140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).