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

C12H14N2O6 — CID 2087469

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H14N2O6/c1-3-12(16)20-7-11(15)13-9-6-8(14(17)18)4-5-10(9)19-2/h4-6H,3,7H2,1-2H3,(H,13,15)
InChIKeyCKBFIIQMSYKSTK-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.50
Rot. Bonds6

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate (PubChem CID 2087469) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
PubChem CID2087469
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H14N2O6/c1-3-12(16)20-7-11(15)13-9-6-8(14(17)18)4-5-10(9)19-2/h4-6H,3,7H2,1-2H3,(H,13,15)
InChIKeyCKBFIIQMSYKSTK-UHFFFAOYSA-N
XLogP1.50
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.50
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] 2-methylpropanoate
CID 7782632
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2642360
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7972585
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate (CID 2087469) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate?
The InChIKey is CKBFIIQMSYKSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-12(16)20-7-11(15)13-9-6-8(14(17)18)4-5-10(9)19-2/h4-6H,3,7H2,1-2H3,(H,13,15).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate has a molecular weight of 282.25 g/mol, XLogP of 1.50, 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] propanoate is sourced from PubChem (CID 2087469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).