(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile

C14H11F3N2O4 — CID 14390615

IUPAC(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)/C(C#N)=C(\O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O4/c1-7(2)12(20)10(6-18)13(21)9-4-3-8(14(15,16)17)5-11(9)19(22)23/h3-5,7,21H,1-2H3/b13-10-
InChIKeyIIIFISDTQZWQCU-RAXLEYEMSA-N
MW328.25 g/mol
LogP3.63
Rot. Bonds4

About (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile

(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 14390615) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID14390615
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
SMILESCC(C)C(=O)/C(C#N)=C(\O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O4/c1-7(2)12(20)10(6-18)13(21)9-4-3-8(14(15,16)17)5-11(9)19(22)23/h3-5,7,21H,1-2H3/b13-10-
InChIKeyIIIFISDTQZWQCU-RAXLEYEMSA-N
XLogP3.63
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
CID 175469139
CID 175469139
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 171678725
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile (CID 14390615) is (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile is CC(C)C(=O)/C(C#N)=C(\O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is IIIFISDTQZWQCU-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-7(2)12(20)10(6-18)13(21)9-4-3-8(14(15,16)17)5-11(9)19(22)23/h3-5,7,21H,1-2H3/b13-10-.
What are the key properties of (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile?
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 328.25 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 14390615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).