[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate

C13H16N2O6 — CID 7782632

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C(C)C
InChIInChI=1S/C13H16N2O6/c1-8(2)13(17)21-7-12(16)14-10-6-9(15(18)19)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,14,16)
InChIKeyRZQBAFMKBCXQMB-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.74
Rot. Bonds6

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate (PubChem CID 7782632) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
PubChem CID7782632
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C(C)C
InChIInChI=1S/C13H16N2O6/c1-8(2)13(17)21-7-12(16)14-10-6-9(15(18)19)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,14,16)
InChIKeyRZQBAFMKBCXQMB-UHFFFAOYSA-N
XLogP1.74
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.74
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-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2642360
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 927147
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
N-(2-methoxy-5-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578310

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate (CID 7782632) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C(C)C.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is RZQBAFMKBCXQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(2)13(17)21-7-12(16)14-10-6-9(15(18)19)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,14,16).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 296.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 7782632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).