8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one

C16H9F3N2O3 — CID 58552922

IUPAC8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)10-4-1-3-9(7-10)12-8-14(22)11-5-2-6-13(21(23)24)15(11)20-12/h1-8H,(H,20,22)
InChIKeyXZHKTQURXCIWGF-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.12
Rot. Bonds2

About 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one

8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one (PubChem CID 58552922) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
PubChem CID58552922
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)10-4-1-3-9(7-10)12-8-14(22)11-5-2-6-13(21(23)24)15(11)20-12/h1-8H,(H,20,22)
InChIKeyXZHKTQURXCIWGF-UHFFFAOYSA-N
XLogP4.12
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole
CID 174962946
1-nitro-7-(trifluoromethyl)-9H-carbazole
CID 68927273
8-nitro-4-[4-(trifluoromethyl)phenyl]-1H-quinolin-2-one
CID 102503290
8-[hydroxy-(pyridin-2-ylamino)amino]-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one
CID 162559217
3-methyl-8-nitro-2-[3-(trifluoromethyl)phenyl]quinazolin-1-ium-4-one
CID 162559204
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706
2,3-dimethyl-8-nitro-1H-quinolin-4-one
CID 139782421
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
8-nitro-1H-3,1-benzoxazine-2,4-dione
CID 10899806
4-(4-bromophenyl)-8-nitro-1H-quinolin-2-one
CID 118728040

Frequently Asked Questions

What is the IUPAC name of 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The IUPAC name of 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one (CID 58552922) is 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The canonical SMILES for 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one is O=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
The InChIKey is XZHKTQURXCIWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)10-4-1-3-9(7-10)12-8-14(22)11-5-2-6-13(21(23)24)15(11)20-12/h1-8H,(H,20,22).
What are the key properties of 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one?
8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one has a molecular weight of 334.25 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-[3-(trifluoromethyl)phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 58552922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).