2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal

C16H9F3N2O6 — CID 151936307

IUPAC2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal
SMILESO=CC(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9F3N2O6/c17-16(18,19)10-3-6-12(14(7-10)21(26)27)15(23)13(8-22)9-1-4-11(5-2-9)20(24)25/h1-8,13H
InChIKeySZWBEWRKQVWANG-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.69
Rot. Bonds6

About 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal

2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal (PubChem CID 151936307) has the molecular formula C16H9F3N2O6 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal
PubChem CID151936307
Molecular FormulaC16H9F3N2O6
Molecular Weight382.25 g/mol
Exact Mass382.04
IUPAC Name2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal
SMILESO=CC(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9F3N2O6/c17-16(18,19)10-3-6-12(14(7-10)21(26)27)15(23)13(8-22)9-1-4-11(5-2-9)20(24)25/h1-8,13H
InChIKeySZWBEWRKQVWANG-UHFFFAOYSA-N
XLogP3.69
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
CID 175469139
CID 175469139
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
CID 54063808
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one
CID 175282243

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal?
The IUPAC name of 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal (CID 151936307) is 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal.
What is the SMILES notation for 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal?
The canonical SMILES for 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal is O=CC(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal?
The InChIKey is SZWBEWRKQVWANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O6/c17-16(18,19)10-3-6-12(14(7-10)21(26)27)15(23)13(8-22)9-1-4-11(5-2-9)20(24)25/h1-8,13H.
What are the key properties of 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal?
2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal has a molecular weight of 382.25 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal is sourced from PubChem (CID 151936307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).