1-bromoisoquinolin-2-ium-3-amine

C9H8BrN2+ — CID 6931780

IUPAC1-bromoisoquinolin-2-ium-3-amine
SMILESNc1cc2ccccc2c(Br)[nH+]1
InChIInChI=1S/C9H7BrN2/c10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-5H,(H2,11,12)/p+1
InChIKeyPSQUIUNIVDKHJK-UHFFFAOYSA-O
MW224.08 g/mol
LogP2.00
Rot. Bonds

About 1-bromoisoquinolin-2-ium-3-amine

1-bromoisoquinolin-2-ium-3-amine (PubChem CID 6931780) has the molecular formula C9H8BrN2+ and a molecular weight of 224.08 g/mol. Its IUPAC name is 1-bromoisoquinolin-2-ium-3-amine.

Molecular Properties

Compound Name1-bromoisoquinolin-2-ium-3-amine
PubChem CID6931780
Molecular FormulaC9H8BrN2+
Molecular Weight224.08 g/mol
Exact Mass222.99
IUPAC Name1-bromoisoquinolin-2-ium-3-amine
SMILESNc1cc2ccccc2c(Br)[nH+]1
InChIInChI=1S/C9H7BrN2/c10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-5H,(H2,11,12)/p+1
InChIKeyPSQUIUNIVDKHJK-UHFFFAOYSA-O
XLogP2.00
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 68737898
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CID 170568241
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CID 13695
3-bromotriphenylen-2-amine
CID 142720460
2,3-dibromotriphenylene
CID 164807175
2-bromonaphthalen-1-amine
CID 10889478
isoquinoline-1,3-diamine
CID 13032237
4-aminonaphthalene-2-thiol
CID 22336615
3-bromo-2-chlorophenanthrene
CID 166845355
[2-(aminomethyl)-3-bromonaphthalen-1-yl]methanamine
CID 68740341
3-bromo-1-methylnaphthalene
CID 18673607
6-bromochrysene
CID 3014563

Frequently Asked Questions

What is the IUPAC name of 1-bromoisoquinolin-2-ium-3-amine?
The IUPAC name of 1-bromoisoquinolin-2-ium-3-amine (CID 6931780) is 1-bromoisoquinolin-2-ium-3-amine.
What is the SMILES notation for 1-bromoisoquinolin-2-ium-3-amine?
The canonical SMILES for 1-bromoisoquinolin-2-ium-3-amine is Nc1cc2ccccc2c(Br)[nH+]1.
What is the InChIKey of 1-bromoisoquinolin-2-ium-3-amine?
The InChIKey is PSQUIUNIVDKHJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7BrN2/c10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-5H,(H2,11,12)/p+1.
What are the key properties of 1-bromoisoquinolin-2-ium-3-amine?
1-bromoisoquinolin-2-ium-3-amine has a molecular weight of 224.08 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoisoquinolin-2-ium-3-amine is sourced from PubChem (CID 6931780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).