4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid

C11H10ClNO5 — CID 2874446

IUPAC4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyZDGKTISONWFCDF-UHFFFAOYSA-N
MW271.66 g/mol
LogP2.54
Rot. Bonds5

About 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid

4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 2874446) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
PubChem CID2874446
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyZDGKTISONWFCDF-UHFFFAOYSA-N
XLogP2.54
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid (CID 2874446) is 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is ZDGKTISONWFCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid?
4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid has a molecular weight of 271.66 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 2874446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).