5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium

C27H19Br3N4O — CID 158896562

IUPAC5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium
SMILESBrc1cccc2cnccc12.Nc1nccc2c(Br)cccc12.[O-][n+]1ccc2c(Br)cccc2c1
InChIInChI=1S/C9H7BrN2.C9H6BrNO.C9H6BrN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-5H,(H2,11,12);1-6H;1-6H
InChIKeyJEXDLNSMGKQYDQ-UHFFFAOYSA-N
MW655.19 g/mol
LogP7.81
Rot. Bonds

About 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium

5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium (PubChem CID 158896562) has the molecular formula C27H19Br3N4O and a molecular weight of 655.19 g/mol. Its IUPAC name is 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium
PubChem CID158896562
Molecular FormulaC27H19Br3N4O
Molecular Weight655.19 g/mol
Exact Mass651.91
IUPAC Name5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium
SMILESBrc1cccc2cnccc12.Nc1nccc2c(Br)cccc12.[O-][n+]1ccc2c(Br)cccc2c1
InChIInChI=1S/C9H7BrN2.C9H6BrNO.C9H6BrN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-5H,(H2,11,12);1-6H;1-6H
InChIKeyJEXDLNSMGKQYDQ-UHFFFAOYSA-N
XLogP7.81
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.19
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

N-(7-Bromo-isoquinolin-1-yl)-guanidine
CID 44339277
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
N-(6-Bromo-isoquinolin-1-yl)-guanidine
CID 44339282
1-Amino-5-bromoisoquinoline
CID 33778566
5-Bromoisoquinolin-3-amine
CID 53418447
8-Bromoisoquinolin-1-amine
CID 74892169
2-[12-(1-Aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide
CID 11227336
11-(3-Bromophenyl)-11,12-dihydropyrido[4,3-c][1,8]phenanthrolin-6-amine
CID 155810163
5-bromo-N-[(4-fluorophenyl)methyl]isoquinolin-1-amine
CID 106537327
5-bromo-N-[(2-fluorophenyl)methyl]isoquinolin-1-amine
CID 106537349
5-bromo-N-[(3-fluorophenyl)methyl]isoquinolin-1-amine
CID 106537430
5-bromo-N-[(2-bromo-5-fluorophenyl)methyl]isoquinolin-1-amine
CID 106537795

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium?
The IUPAC name of 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium (CID 158896562) is 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium is Brc1cccc2cnccc12.Nc1nccc2c(Br)cccc12.[O-][n+]1ccc2c(Br)cccc2c1.
What is the InChIKey of 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium?
The InChIKey is JEXDLNSMGKQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2.C9H6BrNO.C9H6BrN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11;10-9-3-1-2-7-6-11(12)5-4-8(7)9;10-9-3-1-2-7-6-11-5-4-8(7)9/h1-5H,(H2,11,12);1-6H;1-6H.
What are the key properties of 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium?
5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium has a molecular weight of 655.19 g/mol, XLogP of 7.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 158896562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).