N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide

C11H12N2O6 — CID 174676386

IUPACN,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide
SMILESCN(O)C(=O)C(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6/c1-12(17)11(16)10(15)6-9(14)7-2-4-8(5-3-7)13(18)19/h2-5,9,14,17H,6H2,1H3
InChIKeyQRHFURWKBADSCU-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.44
Rot. Bonds5

About N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide

N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide (PubChem CID 174676386) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide.

Molecular Properties

Compound NameN,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide
PubChem CID174676386
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC NameN,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide
SMILESCN(O)C(=O)C(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6/c1-12(17)11(16)10(15)6-9(14)7-2-4-8(5-3-7)13(18)19/h2-5,9,14,17H,6H2,1H3
InChIKeyQRHFURWKBADSCU-UHFFFAOYSA-N
XLogP0.44
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide?
The IUPAC name of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide (CID 174676386) is N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide.
What is the SMILES notation for N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide?
The canonical SMILES for N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide is CN(O)C(=O)C(=O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide?
The InChIKey is QRHFURWKBADSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-12(17)11(16)10(15)6-9(14)7-2-4-8(5-3-7)13(18)19/h2-5,9,14,17H,6H2,1H3.
What are the key properties of N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide?
N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide has a molecular weight of 268.23 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide is sourced from PubChem (CID 174676386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).