3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid

C17H15F3N2O6 — CID 156596513

IUPAC3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C1\CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O6/c18-17(19,20)9-4-5-10(12(8-9)22(27)28)16(26)15-11(2-1-3-13(15)23)21-7-6-14(24)25/h4-5,8,15H,1-3,6-7H2,(H,24,25)/b21-11+
InChIKeyIXHOACFOZWTQSS-SRZZPIQSSA-N
MW400.31 g/mol
LogP3.08
Rot. Bonds6

About 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid

3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid (PubChem CID 156596513) has the molecular formula C17H15F3N2O6 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid
PubChem CID156596513
Molecular FormulaC17H15F3N2O6
Molecular Weight400.31 g/mol
Exact Mass400.09
IUPAC Name3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C1\CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O6/c18-17(19,20)9-4-5-10(12(8-9)22(27)28)16(26)15-11(2-1-3-13(15)23)21-7-6-14(24)25/h4-5,8,15H,1-3,6-7H2,(H,24,25)/b21-11+
InChIKeyIXHOACFOZWTQSS-SRZZPIQSSA-N
XLogP3.08
TPSA126.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

8-[2-nitro-4-(trifluoromethyl)benzoyl]spiro[3.5]nonane-7,9-dione
CID 177357156
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one
CID 175282243
7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione
CID 23051935
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
CID 175469139
CID 175469139
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid (CID 156596513) is 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid is O=C(O)CC/N=C1\CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid?
The InChIKey is IXHOACFOZWTQSS-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H15F3N2O6/c18-17(19,20)9-4-5-10(12(8-9)22(27)28)16(26)15-11(2-1-3-13(15)23)21-7-6-14(24)25/h4-5,8,15H,1-3,6-7H2,(H,24,25)/b21-11+.
What are the key properties of 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid?
3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid has a molecular weight of 400.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 156596513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).