4-bromo-6-nitroisoquinoline

C9H5BrN2O2 — CID 84750887

IUPAC4-bromo-6-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc2cncc(Br)c2c1
InChIInChI=1S/C9H5BrN2O2/c10-9-5-11-4-6-1-2-7(12(13)14)3-8(6)9/h1-5H
InChIKeyDHMQJCWJQQKIEL-UHFFFAOYSA-N
MW253.06 g/mol
LogP2.91
Rot. Bonds1

About 4-bromo-6-nitroisoquinoline

4-bromo-6-nitroisoquinoline (PubChem CID 84750887) has the molecular formula C9H5BrN2O2 and a molecular weight of 253.06 g/mol. Its IUPAC name is 4-bromo-6-nitroisoquinoline.

Molecular Properties

Compound Name4-bromo-6-nitroisoquinoline
PubChem CID84750887
Molecular FormulaC9H5BrN2O2
Molecular Weight253.06 g/mol
Exact Mass251.95
IUPAC Name4-bromo-6-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc2cncc(Br)c2c1
InChIInChI=1S/C9H5BrN2O2/c10-9-5-11-4-6-1-2-7(12(13)14)3-8(6)9/h1-5H
InChIKeyDHMQJCWJQQKIEL-UHFFFAOYSA-N
XLogP2.91
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-6-(bromomethyl)isoquinoline;4-bromo-6-[(5-nitroindol-1-yl)methyl]isoquinoline;5-nitro-1H-indole
CID 159762475
4-bromo-6-(dibromomethyl)isoquinoline
CID 122457627
isoquinolin-7-amine;7-nitroisoquinoline
CID 23211043
6-bromo-5-nitroisoquinoline
CID 34176644
3,4-diethyl-6-nitroisoquinoline
CID 71723952
2-nitrophenanthridine
CID 15065495
4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline
CID 158491377
2,4-dichloro-6-nitroquinazoline
CID 12703366
5-bromo-3-nitroisoquinoline
CID 18183529
4-(3-nitrophenanthridin-9-yl)aniline
CID 154205991
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
(4-bromo-7-nitroisoquinolin-3-yl)methanol
CID 152705347

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-nitroisoquinoline?
The IUPAC name of 4-bromo-6-nitroisoquinoline (CID 84750887) is 4-bromo-6-nitroisoquinoline.
What is the SMILES notation for 4-bromo-6-nitroisoquinoline?
The canonical SMILES for 4-bromo-6-nitroisoquinoline is O=[N+]([O-])c1ccc2cncc(Br)c2c1.
What is the InChIKey of 4-bromo-6-nitroisoquinoline?
The InChIKey is DHMQJCWJQQKIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2/c10-9-5-11-4-6-1-2-7(12(13)14)3-8(6)9/h1-5H.
What are the key properties of 4-bromo-6-nitroisoquinoline?
4-bromo-6-nitroisoquinoline has a molecular weight of 253.06 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-nitroisoquinoline is sourced from PubChem (CID 84750887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).