1-chloroisoquinolin-4-amine

C9H7ClN2 — CID 71748489

IUPAC1-chloroisoquinolin-4-amine
SMILESNc1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H7ClN2/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H,11H2
InChIKeyBXGZSRATRICMOB-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.47
Rot. Bonds

About 1-chloroisoquinolin-4-amine

1-chloroisoquinolin-4-amine (PubChem CID 71748489) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 1-chloroisoquinolin-4-amine.

Molecular Properties

Compound Name1-chloroisoquinolin-4-amine
PubChem CID71748489
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name1-chloroisoquinolin-4-amine
SMILESNc1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H7ClN2/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H,11H2
InChIKeyBXGZSRATRICMOB-UHFFFAOYSA-N
XLogP2.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinolin-4-amine?
The IUPAC name of 1-chloroisoquinolin-4-amine (CID 71748489) is 1-chloroisoquinolin-4-amine.
What is the SMILES notation for 1-chloroisoquinolin-4-amine?
The canonical SMILES for 1-chloroisoquinolin-4-amine is Nc1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloroisoquinolin-4-amine?
The InChIKey is BXGZSRATRICMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H,11H2.
What are the key properties of 1-chloroisoquinolin-4-amine?
1-chloroisoquinolin-4-amine has a molecular weight of 178.62 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinolin-4-amine is sourced from PubChem (CID 71748489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).