ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate

C11H12N2O6 — CID 2880788

IUPACethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-3-19-11(15)10(14)12-8-5-4-7(18-2)6-9(8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyKKNUEHGYBZVPOQ-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.11
Rot. Bonds4

About ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate

ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate (PubChem CID 2880788) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate
PubChem CID2880788
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Nameethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-3-19-11(15)10(14)12-8-5-4-7(18-2)6-9(8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)
InChIKeyKKNUEHGYBZVPOQ-UHFFFAOYSA-N
XLogP1.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate (CID 2880788) is ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate?
The InChIKey is KKNUEHGYBZVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-3-19-11(15)10(14)12-8-5-4-7(18-2)6-9(8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate?
ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate has a molecular weight of 268.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate is sourced from PubChem (CID 2880788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).