5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile

C13H5F3N4O5 — CID 142417826

IUPAC5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
SMILESN#CC1C(=O)N=C(c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C1C(F)(F)F
InChIInChI=1S/C13H5F3N4O5/c14-13(15,16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4,8H
InChIKeyLLPJAJZXLMUHDH-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.16
Rot. Bonds3

About 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile

5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile (PubChem CID 142417826) has the molecular formula C13H5F3N4O5 and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
PubChem CID142417826
Molecular FormulaC13H5F3N4O5
Molecular Weight354.20 g/mol
Exact Mass354.02
IUPAC Name5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
SMILESN#CC1C(=O)N=C(c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C1C(F)(F)F
InChIInChI=1S/C13H5F3N4O5/c14-13(15,16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4,8H
InChIKeyLLPJAJZXLMUHDH-UHFFFAOYSA-N
XLogP2.16
TPSA139.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile (CID 142417826) is 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile is N#CC1C(=O)N=C(c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C1C(F)(F)F.
What is the InChIKey of 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
The InChIKey is LLPJAJZXLMUHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N4O5/c14-13(15,16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4,8H.
What are the key properties of 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile?
5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile has a molecular weight of 354.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 142417826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).