[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate

C12H14N2O6 — CID 5046782

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-12(16)20-7-11(15)13-9-5-4-8(19-2)6-10(9)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,15)
InChIKeyUMDBOXPIKLKLDP-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.50
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate (PubChem CID 5046782) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate
PubChem CID5046782
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-12(16)20-7-11(15)13-9-5-4-8(19-2)6-10(9)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,15)
InChIKeyUMDBOXPIKLKLDP-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate (CID 5046782) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate?
The InChIKey is UMDBOXPIKLKLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-12(16)20-7-11(15)13-9-5-4-8(19-2)6-10(9)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,15).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate?
[2-(4-methoxy-2-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-(4-methoxy-2-nitroanilino)-2-oxoethyl] propanoate is sourced from PubChem (CID 5046782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).