6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline

C9H2BrClF2N2O2 — CID 107615385

IUPAC6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline
SMILESO=[N+]([O-])c1cnc2c(F)cc(Br)c(F)c2c1Cl
InChIInChI=1S/C9H2BrClF2N2O2/c10-3-1-4(12)9-6(8(3)13)7(11)5(2-14-9)15(16)17/h1-2H
InChIKeyHMCBZMIOWGOUQD-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.84
Rot. Bonds1

About 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline

6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline (PubChem CID 107615385) has the molecular formula C9H2BrClF2N2O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline
PubChem CID107615385
Molecular FormulaC9H2BrClF2N2O2
Molecular Weight323.48 g/mol
Exact Mass321.90
IUPAC Name6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline
SMILESO=[N+]([O-])c1cnc2c(F)cc(Br)c(F)c2c1Cl
InChIInChI=1S/C9H2BrClF2N2O2/c10-3-1-4(12)9-6(8(3)13)7(11)5(2-14-9)15(16)17/h1-2H
InChIKeyHMCBZMIOWGOUQD-UHFFFAOYSA-N
XLogP3.84
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

5,8-dibromo-4-chloro-3-nitroquinoline
CID 102614186
4,5,7-trichloro-6-fluoro-3-nitroquinoline
CID 107577340
6-bromo-4,8-dichloro-3-nitroquinoline
CID 102614066
5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline
CID 170903705
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
4-chloro-3-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine
CID 126970309
1-bromo-5-fluoro-4-(fluoromethoxy)-2-nitrobenzene
CID 118847379
2-chloro-3-fluoro-4-methyl-5-nitropyridine
CID 151225607
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
2-chloro-5-fluoro-3-nitropyridine
CID 10773626

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline?
The IUPAC name of 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline (CID 107615385) is 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline.
What is the SMILES notation for 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline?
The canonical SMILES for 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline is O=[N+]([O-])c1cnc2c(F)cc(Br)c(F)c2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline?
The InChIKey is HMCBZMIOWGOUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrClF2N2O2/c10-3-1-4(12)9-6(8(3)13)7(11)5(2-14-9)15(16)17/h1-2H.
What are the key properties of 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline?
6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline has a molecular weight of 323.48 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline is sourced from PubChem (CID 107615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).