1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one

C30H16F6N4O9 — CID 157214447

IUPAC1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one
SMILESO=C(CC(=O)c1cccc([N+](=O)[O-])c1O)c1cccnc1C(F)(F)F.O=c1cc(-c2cccnc2C(F)(F)F)oc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C15H9F3N2O5.C15H7F3N2O4/c16-15(17,18)14-9(4-2-6-19-14)12(22)7-11(21)8-3-1-5-10(13(8)23)20(24)25;16-15(17,18)14-9(4-2-6-19-14)12-7-11(21)8-3-1-5-10(20(22)23)13(8)24-12/h1-6,23H,7H2;1-7H
InChIKeyASGHZUIPPPIDCY-UHFFFAOYSA-N
MW690.47 g/mol
LogP6.95
Rot. Bonds7

About 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one

1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one (PubChem CID 157214447) has the molecular formula C30H16F6N4O9 and a molecular weight of 690.47 g/mol. Its IUPAC name is 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one
PubChem CID157214447
Molecular FormulaC30H16F6N4O9
Molecular Weight690.47 g/mol
Exact Mass690.08
IUPAC Name1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one
SMILESO=C(CC(=O)c1cccc([N+](=O)[O-])c1O)c1cccnc1C(F)(F)F.O=c1cc(-c2cccnc2C(F)(F)F)oc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C15H9F3N2O5.C15H7F3N2O4/c16-15(17,18)14-9(4-2-6-19-14)12(22)7-11(21)8-3-1-5-10(13(8)23)20(24)25;16-15(17,18)14-9(4-2-6-19-14)12-7-11(21)8-3-1-5-10(20(22)23)13(8)24-12/h1-6,23H,7H2;1-7H
InChIKeyASGHZUIPPPIDCY-UHFFFAOYSA-N
XLogP6.95
TPSA196.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.47
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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

methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate
CID 58477324
8-nitro-2-(2H-tetrazol-5-yl)chromen-4-one;hydrochloride
CID 25007818
8-(2H-pyrazin-1-yl)-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one
CID 141264681
1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10449289
3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 68700782
N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037177
methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
CID 158800557
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
11-nitropyrido[3,2-a]phenoxazin-5-one
CID 11011818
4-oxo-N-pyridin-2-yl-2-[3-(trifluoromethoxy)phenyl]chromene-8-carboxamide
CID 58477365

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one?
The IUPAC name of 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one (CID 157214447) is 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one.
What is the SMILES notation for 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one?
The canonical SMILES for 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one is O=C(CC(=O)c1cccc([N+](=O)[O-])c1O)c1cccnc1C(F)(F)F.O=c1cc(-c2cccnc2C(F)(F)F)oc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one?
The InChIKey is ASGHZUIPPPIDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O5.C15H7F3N2O4/c16-15(17,18)14-9(4-2-6-19-14)12(22)7-11(21)8-3-1-5-10(13(8)23)20(24)25;16-15(17,18)14-9(4-2-6-19-14)12-7-11(21)8-3-1-5-10(20(22)23)13(8)24-12/h1-6,23H,7H2;1-7H.
What are the key properties of 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one?
1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one has a molecular weight of 690.47 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one is sourced from PubChem (CID 157214447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).