4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid

C13H16N2O6 — CID 103496515

IUPAC4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(C)C(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-7(8(2)13(17)18)12(16)14-10-5-4-9(21-3)6-11(10)15(19)20/h4-8H,1-3H3,(H,14,16)(H,17,18)
InChIKeyGUZUXVHFIDVYHK-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.90
Rot. Bonds6

About 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496515) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496515
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(C)C(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-7(8(2)13(17)18)12(16)14-10-5-4-9(21-3)6-11(10)15(19)20/h4-8H,1-3H3,(H,14,16)(H,17,18)
InChIKeyGUZUXVHFIDVYHK-UHFFFAOYSA-N
XLogP1.90
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(2R)-2-(benzhydrylamino)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9445757
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496515) is 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid is COc1ccc(NC(=O)C(C)C(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GUZUXVHFIDVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-7(8(2)13(17)18)12(16)14-10-5-4-9(21-3)6-11(10)15(19)20/h4-8H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).