6-bromo-5-nitroisoquinoline

C9H5BrN2O2 — CID 34176644

IUPAC6-bromo-5-nitroisoquinoline
SMILESO=[N+]([O-])c1c(Br)ccc2cnccc12
InChIInChI=1S/C9H5BrN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
InChIKeyCOTVYJVDXKFNRB-UHFFFAOYSA-N
MW253.06 g/mol
LogP2.91
Rot. Bonds1

About 6-bromo-5-nitroisoquinoline

6-bromo-5-nitroisoquinoline (PubChem CID 34176644) has the molecular formula C9H5BrN2O2 and a molecular weight of 253.06 g/mol. Its IUPAC name is 6-bromo-5-nitroisoquinoline.

Molecular Properties

Compound Name6-bromo-5-nitroisoquinoline
PubChem CID34176644
Molecular FormulaC9H5BrN2O2
Molecular Weight253.06 g/mol
Exact Mass251.95
IUPAC Name6-bromo-5-nitroisoquinoline
SMILESO=[N+]([O-])c1c(Br)ccc2cnccc12
InChIInChI=1S/C9H5BrN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
InChIKeyCOTVYJVDXKFNRB-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

6-chloro-5-nitroisoquinoline
CID 19027803
CID 89335068
CID 89335068
N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
CID 123921609
6-bromo-1-methyl-5-nitroisoquinoline
CID 154728520
8-bromo-6-methyl-5-nitroisoquinoline
CID 125455396
6-bromo-5-chloroisoquinoline
CID 58433034
3,8-phenanthroline
CID 13064691
4-bromo-6-nitroisoquinoline
CID 84750887
1-(6-bromoisoquinolin-5-yl)ethanone
CID 115046649
10-nitropyrido[3,4-g]quinazolin-2-amine
CID 127048474
1,2,4-tribromo-3-nitrobenzene
CID 118837685
3-bromo-4-(3-methyl-2-nitrophenoxy)pyridine
CID 113452205

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-nitroisoquinoline?
The IUPAC name of 6-bromo-5-nitroisoquinoline (CID 34176644) is 6-bromo-5-nitroisoquinoline.
What is the SMILES notation for 6-bromo-5-nitroisoquinoline?
The canonical SMILES for 6-bromo-5-nitroisoquinoline is O=[N+]([O-])c1c(Br)ccc2cnccc12.
What is the InChIKey of 6-bromo-5-nitroisoquinoline?
The InChIKey is COTVYJVDXKFNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H.
What are the key properties of 6-bromo-5-nitroisoquinoline?
6-bromo-5-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 6-bromo-5-nitroisoquinoline is sourced from PubChem (CID 34176644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).