3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one

C13H8F3N3O5 — CID 158025640

IUPAC3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C13H8F3N3O5/c1-6-9(13(14,15)16)11(19(23)24)10(17-12(6)20)7-3-2-4-8(5-7)18(21)22/h2-5H,1H3,(H,17,20)
InChIKeyFGOOZUWSUWYHTC-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.19
Rot. Bonds3

About 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one

3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 158025640) has the molecular formula C13H8F3N3O5 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID158025640
Molecular FormulaC13H8F3N3O5
Molecular Weight343.22 g/mol
Exact Mass343.04
IUPAC Name3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C13H8F3N3O5/c1-6-9(13(14,15)16)11(19(23)24)10(17-12(6)20)7-3-2-4-8(5-7)18(21)22/h2-5H,1H3,(H,17,20)
InChIKeyFGOOZUWSUWYHTC-UHFFFAOYSA-N
XLogP3.19
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

Flutamide
CID 3397
Acetamide, N-(2-methyl-4-nitrophenyl)-
CID 75936
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CID 246769
4'-Nitro-2'-(trifluoromethyl)acetanilide
CID 540430
(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 2397135
(2E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692324
N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)acrylamide
CID 807827
(E)-3-(3-nitrophenyl)-N-pentan-2-ylprop-2-enamide
CID 5731220
(E)-N-(3-iodophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7825385
(E)-N-(2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 790345
SynuClean-D
CID 2726228
4-Methyl-6-nitroquinolin-2-ol
CID 609262

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (CID 158025640) is 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is FGOOZUWSUWYHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O5/c1-6-9(13(14,15)16)11(19(23)24)10(17-12(6)20)7-3-2-4-8(5-7)18(21)22/h2-5H,1H3,(H,17,20).
What are the key properties of 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 343.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 158025640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).