[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C18H18N2O6 — CID 8765919

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12-7-8-16(25-2)14(9-12)19-17(21)11-26-18(22)10-13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyZUKIRLSHCBYISV-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.64
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 8765919) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID8765919
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12-7-8-16(25-2)14(9-12)19-17(21)11-26-18(22)10-13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyZUKIRLSHCBYISV-UHFFFAOYSA-N
XLogP2.64
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.64
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

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983228
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
N'-(2-methoxy-5-methylphenyl)-N-(2-nitrophenyl)oxamide
CID 45000518
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
CID 8765931
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 62504743
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266073

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 8765919) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is COc1ccc(C)cc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is ZUKIRLSHCBYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12-7-8-16(25-2)14(9-12)19-17(21)11-26-18(22)10-13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 8765919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).