3-chloroisoquinolin-4-amine

C9H7ClN2 — CID 10631181

IUPAC3-chloroisoquinolin-4-amine
SMILESNc1c(Cl)ncc2ccccc12
InChIInChI=1S/C9H7ClN2/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H,11H2
InChIKeyIRWRZLORRDTXHM-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.47
Rot. Bonds

About 3-chloroisoquinolin-4-amine

3-chloroisoquinolin-4-amine (PubChem CID 10631181) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 3-chloroisoquinolin-4-amine.

Molecular Properties

Compound Name3-chloroisoquinolin-4-amine
PubChem CID10631181
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name3-chloroisoquinolin-4-amine
SMILESNc1c(Cl)ncc2ccccc12
InChIInChI=1S/C9H7ClN2/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H,11H2
InChIKeyIRWRZLORRDTXHM-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 3-chloroisoquinolin-4-amine?
The IUPAC name of 3-chloroisoquinolin-4-amine (CID 10631181) is 3-chloroisoquinolin-4-amine.
What is the SMILES notation for 3-chloroisoquinolin-4-amine?
The canonical SMILES for 3-chloroisoquinolin-4-amine is Nc1c(Cl)ncc2ccccc12.
What is the InChIKey of 3-chloroisoquinolin-4-amine?
The InChIKey is IRWRZLORRDTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H,11H2.
What are the key properties of 3-chloroisoquinolin-4-amine?
3-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 3-chloroisoquinolin-4-amine is sourced from PubChem (CID 10631181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).