2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one

C20H8Cl2F6N4O6 — CID 159791105

IUPAC2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl.O=c1[nH]c2cc(C(F)(F)F)ccc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H3Cl2F3N2O2.C10H5F3N2O4/c11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19;11-10(12,13)4-1-2-5-6(3-4)14-9(17)7(8(5)16)15(18)19/h1-3H;1-3H,(H2,14,16,17)
InChIKeyNIOMLTWUEUOFGC-UHFFFAOYSA-N
MW585.20 g/mol
LogP6.63
Rot. Bonds2

About 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one

2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 159791105) has the molecular formula C20H8Cl2F6N4O6 and a molecular weight of 585.20 g/mol. Its IUPAC name is 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID159791105
Molecular FormulaC20H8Cl2F6N4O6
Molecular Weight585.20 g/mol
Exact Mass583.97
IUPAC Name2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl.O=c1[nH]c2cc(C(F)(F)F)ccc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H3Cl2F3N2O2.C10H5F3N2O4/c11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19;11-10(12,13)4-1-2-5-6(3-4)14-9(17)7(8(5)16)15(18)19/h1-3H;1-3H,(H2,14,16,17)
InChIKeyNIOMLTWUEUOFGC-UHFFFAOYSA-N
XLogP6.63
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.20
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one (CID 159791105) is 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one is O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl.O=c1[nH]c2cc(C(F)(F)F)ccc2c(O)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is NIOMLTWUEUOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2F3N2O2.C10H5F3N2O4/c11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19;11-10(12,13)4-1-2-5-6(3-4)14-9(17)7(8(5)16)15(18)19/h1-3H;1-3H,(H2,14,16,17).
What are the key properties of 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one?
2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 585.20 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 159791105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).