2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one

C75H56F3N9O13 — CID 159678480

IUPAC2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one
SMILESCOc1ccc2c(=O)cc[nH]c2c1.O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O.O=[N+]([O-])c1ccc(O)c2ncccc12.O=c1cc2ccccc2c[nH]1.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2[nH]1.Oc1ccc2cccnc2c1.Oc1ccc2ncccc2c1
InChIInChI=1S/C11H6F3NO3.C10H9NO2.C9H6N2O3.5C9H7NO/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18;1-13-7-2-3-8-9(6-7)11-5-4-10(8)12;12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;11-8-3-4-9-7(6-8)2-1-5-10-9;11-8-4-3-7-2-1-5-10-9(7)6-8;11-9-5-7-3-1-2-4-8(7)6-10-9;11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,(H,15,16)(H,17,18);2-6H,1H3,(H,11,12);1-5,12H;2*1-6,11H;3*1-6H,(H,10,11)
InChIKeyMUXJYPBVBHMLQW-UHFFFAOYSA-N
MW1348.32 g/mol
LogP14.10
Rot. Bonds3

About 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one

2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one (PubChem CID 159678480) has the molecular formula C75H56F3N9O13 and a molecular weight of 1348.32 g/mol. Its IUPAC name is 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one.

Molecular Properties

Compound Name2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one
PubChem CID159678480
Molecular FormulaC75H56F3N9O13
Molecular Weight1348.32 g/mol
Exact Mass1347.39
IUPAC Name2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one
SMILESCOc1ccc2c(=O)cc[nH]c2c1.O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O.O=[N+]([O-])c1ccc(O)c2ncccc12.O=c1cc2ccccc2c[nH]1.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2[nH]1.Oc1ccc2cccnc2c1.Oc1ccc2ncccc2c1
InChIInChI=1S/C11H6F3NO3.C10H9NO2.C9H6N2O3.5C9H7NO/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18;1-13-7-2-3-8-9(6-7)11-5-4-10(8)12;12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;11-8-3-4-9-7(6-8)2-1-5-10-9;11-8-4-3-7-2-1-5-10-9(7)6-8;11-9-5-7-3-1-2-4-8(7)6-10-9;11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,(H,15,16)(H,17,18);2-6H,1H3,(H,11,12);1-5,12H;2*1-6,11H;3*1-6H,(H,10,11)
InChIKeyMUXJYPBVBHMLQW-UHFFFAOYSA-N
XLogP14.10
TPSA353.33 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001348.32
LogP ≤ 514.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one?
The IUPAC name of 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one (CID 159678480) is 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one.
What is the SMILES notation for 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one?
The canonical SMILES for 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one is COc1ccc2c(=O)cc[nH]c2c1.O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O.O=[N+]([O-])c1ccc(O)c2ncccc12.O=c1cc2ccccc2c[nH]1.O=c1cc[nH]c2ccccc12.O=c1ccc2ccccc2[nH]1.Oc1ccc2cccnc2c1.Oc1ccc2ncccc2c1.
What is the InChIKey of 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one?
The InChIKey is MUXJYPBVBHMLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3.C10H9NO2.C9H6N2O3.5C9H7NO/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18;1-13-7-2-3-8-9(6-7)11-5-4-10(8)12;12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;11-8-3-4-9-7(6-8)2-1-5-10-9;11-8-4-3-7-2-1-5-10-9(7)6-8;11-9-5-7-3-1-2-4-8(7)6-10-9;11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,(H,15,16)(H,17,18);2-6H,1H3,(H,11,12);1-5,12H;2*1-6,11H;3*1-6H,(H,10,11).
What are the key properties of 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one?
2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one has a molecular weight of 1348.32 g/mol, XLogP of 14.10, 3 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoquinolin-3-one;7-methoxy-1H-quinolin-4-one;5-nitroquinolin-8-ol;4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid;quinolin-6-ol;quinolin-7-ol;1H-quinolin-2-one;1H-quinolin-4-one is sourced from PubChem (CID 159678480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).