methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate

C12H14N2O6 — CID 54781631

IUPACmethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H14N2O6/c1-19-10-7-8(14(17)18)3-4-9(10)13-11(15)5-6-12(16)20-2/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyQDKVTEFYNAGNNQ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.50
Rot. Bonds6

About methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate

methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate (PubChem CID 54781631) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
PubChem CID54781631
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H14N2O6/c1-19-10-7-8(14(17)18)3-4-9(10)13-11(15)5-6-12(16)20-2/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyQDKVTEFYNAGNNQ-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

methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
N-(2-methoxy-4-nitrophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 18586327

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate (CID 54781631) is methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The InChIKey is QDKVTEFYNAGNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-19-10-7-8(14(17)18)3-4-9(10)13-11(15)5-6-12(16)20-2/h3-4,7H,5-6H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate 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 methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 54781631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).