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

C16H14F3NO6 — CID 67600920

IUPAC2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
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)
InChIKeyOMJVATYVVDDGJW-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.26
Rot. Bonds6

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

2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid (PubChem CID 67600920) has the molecular formula C16H14F3NO6 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
PubChem CID67600920
Molecular FormulaC16H14F3NO6
Molecular Weight373.28 g/mol
Exact Mass373.08
IUPAC Name2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
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)
InChIKeyOMJVATYVVDDGJW-UHFFFAOYSA-N
XLogP3.26
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
CID 54063808
CID 175469139
CID 175469139
2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 151936307
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid (CID 67600920) is 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid 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-oxopropanoic acid?
The InChIKey is OMJVATYVVDDGJW-UHFFFAOYSA-N. 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).
What are the key properties of 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid?
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid has a molecular weight of 373.28 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 67600920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).