4-bromoisoquinolin-5-amine

C9H7BrN2 — CID 14580057

IUPAC4-bromoisoquinolin-5-amine
SMILESNc1cccc2cncc(Br)c12
InChIInChI=1S/C9H7BrN2/c10-7-5-12-4-6-2-1-3-8(11)9(6)7/h1-5H,11H2
InChIKeyRJLUYBOSXJNQBN-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.58
Rot. Bonds

About 4-bromoisoquinolin-5-amine

4-bromoisoquinolin-5-amine (PubChem CID 14580057) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-bromoisoquinolin-5-amine.

Molecular Properties

Compound Name4-bromoisoquinolin-5-amine
PubChem CID14580057
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name4-bromoisoquinolin-5-amine
SMILESNc1cccc2cncc(Br)c12
InChIInChI=1S/C9H7BrN2/c10-7-5-12-4-6-2-1-3-8(11)9(6)7/h1-5H,11H2
InChIKeyRJLUYBOSXJNQBN-UHFFFAOYSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromoisoquinolin-5-amine?
The IUPAC name of 4-bromoisoquinolin-5-amine (CID 14580057) is 4-bromoisoquinolin-5-amine.
What is the SMILES notation for 4-bromoisoquinolin-5-amine?
The canonical SMILES for 4-bromoisoquinolin-5-amine is Nc1cccc2cncc(Br)c12.
What is the InChIKey of 4-bromoisoquinolin-5-amine?
The InChIKey is RJLUYBOSXJNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-7-5-12-4-6-2-1-3-8(11)9(6)7/h1-5H,11H2.
What are the key properties of 4-bromoisoquinolin-5-amine?
4-bromoisoquinolin-5-amine has a molecular weight of 223.07 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoisoquinolin-5-amine is sourced from PubChem (CID 14580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).