4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid

C13H12F3NO5 — CID 67601209

IUPAC4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
SMILESCC(C)C(=O)C(C(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3NO5/c1-6(2)11(18)10(12(19)20)8-4-3-7(13(14,15)16)5-9(8)17(21)22/h3-6,10H,1-2H3,(H,19,20)
InChIKeyUDJQIUNXBPKTOK-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.01
Rot. Bonds5

About 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid

4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid (PubChem CID 67601209) has the molecular formula C13H12F3NO5 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
PubChem CID67601209
Molecular FormulaC13H12F3NO5
Molecular Weight319.24 g/mol
Exact Mass319.07
IUPAC Name4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
SMILESCC(C)C(=O)C(C(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3NO5/c1-6(2)11(18)10(12(19)20)8-4-3-7(13(14,15)16)5-9(8)17(21)22/h3-6,10H,1-2H3,(H,19,20)
InChIKeyUDJQIUNXBPKTOK-UHFFFAOYSA-N
XLogP3.01
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
The IUPAC name of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid (CID 67601209) is 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
The canonical SMILES for 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid is CC(C)C(=O)C(C(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
The InChIKey is UDJQIUNXBPKTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5/c1-6(2)11(18)10(12(19)20)8-4-3-7(13(14,15)16)5-9(8)17(21)22/h3-6,10H,1-2H3,(H,19,20).
What are the key properties of 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid?
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid has a molecular weight of 319.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid is sourced from PubChem (CID 67601209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).