2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate

C16H13F3NO6- — CID 67600922

IUPAC2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
SMILESO=C([O-])C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1CCCC1
InChIInChI=1S/C16H14F3NO6/c17-16(18,19)9-5-6-10(11(7-9)20(25)26)14(22)12(15(23)24)13(21)8-3-1-2-4-8/h5-8,12H,1-4H2,(H,23,24)/p-1
InChIKeyOMJVATYVVDDGJW-UHFFFAOYSA-M
MW372.28 g/mol
LogP1.92
Rot. Bonds6

About 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate

2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate (PubChem CID 67600922) has the molecular formula C16H13F3NO6- and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Name2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
PubChem CID67600922
Molecular FormulaC16H13F3NO6-
Molecular Weight372.28 g/mol
Exact Mass372.07
IUPAC Name2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
SMILESO=C([O-])C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1CCCC1
InChIInChI=1S/C16H14F3NO6/c17-16(18,19)9-5-6-10(11(7-9)20(25)26)14(22)12(15(23)24)13(21)8-3-1-2-4-8/h5-8,12H,1-4H2,(H,23,24)/p-1
InChIKeyOMJVATYVVDDGJW-UHFFFAOYSA-M
XLogP1.92
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate 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-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
CID 54063808
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
CID 175469139
CID 175469139
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 151936307
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
The IUPAC name of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate (CID 67600922) is 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
The canonical SMILES for 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate is O=C([O-])C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1CCCC1.
What is the InChIKey of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
The InChIKey is OMJVATYVVDDGJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F3NO6/c17-16(18,19)9-5-6-10(11(7-9)20(25)26)14(22)12(15(23)24)13(21)8-3-1-2-4-8/h5-8,12H,1-4H2,(H,23,24)/p-1.
What are the key properties of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate has a molecular weight of 372.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 67600922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).