7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline

C9H3BrClFN2O2 — CID 170903705

IUPAC7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline
SMILESO=[N+]([O-])c1cc(Br)cc2c(Cl)ncc(F)c12
InChIInChI=1S/C9H3BrClFN2O2/c10-4-1-5-8(7(2-4)14(15)16)6(12)3-13-9(5)11/h1-3H
InChIKeyJOUUPZQETWHSEP-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.70
Rot. Bonds1

About 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline

7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline (PubChem CID 170903705) has the molecular formula C9H3BrClFN2O2 and a molecular weight of 305.49 g/mol. Its IUPAC name is 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline.

Molecular Properties

Compound Name7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline
PubChem CID170903705
Molecular FormulaC9H3BrClFN2O2
Molecular Weight305.49 g/mol
Exact Mass303.91
IUPAC Name7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline
SMILESO=[N+]([O-])c1cc(Br)cc2c(Cl)ncc(F)c12
InChIInChI=1S/C9H3BrClFN2O2/c10-4-1-5-8(7(2-4)14(15)16)6(12)3-13-9(5)11/h1-3H
InChIKeyJOUUPZQETWHSEP-UHFFFAOYSA-N
XLogP3.70
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-chloro-5-fluoro-3-nitropyridine
CID 10773626
6-bromo-4,8-dichloro-3-nitroquinoline
CID 102614066
5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
6-bromo-4-chloro-5,8-difluoro-3-nitroquinoline
CID 107615385
5-bromo-3-fluoro-7-nitro-2H-indazole
CID 171544924
4-chloro-7-fluoro-6-nitroquinazoline;hydrochloride
CID 87727435
2-chloro-3-nitro-5-(1,2,2-trifluoroethyl)pyridine
CID 87510432
2-chloro-3-fluoro-4-methyl-5-nitropyridine
CID 151225607
5-bromo-2-(difluoromethyl)-1-fluoro-3-nitrobenzene
CID 118816368
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
2-chloro-5-methyl-3-nitropyridine
CID 139082293

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline?
The IUPAC name of 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline (CID 170903705) is 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline.
What is the SMILES notation for 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline?
The canonical SMILES for 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline is O=[N+]([O-])c1cc(Br)cc2c(Cl)ncc(F)c12.
What is the InChIKey of 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline?
The InChIKey is JOUUPZQETWHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClFN2O2/c10-4-1-5-8(7(2-4)14(15)16)6(12)3-13-9(5)11/h1-3H.
What are the key properties of 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline?
7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline has a molecular weight of 305.49 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chloro-4-fluoro-5-nitroisoquinoline is sourced from PubChem (CID 170903705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).