3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine

C15H10Cl2N2 — CID 57429047

IUPAC3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
SMILESClc1cccc(Nc2nc(Cl)cc3ccccc23)c1
InChIInChI=1S/C15H10Cl2N2/c16-11-5-3-6-12(9-11)18-15-13-7-2-1-4-10(13)8-14(17)19-15/h1-9H,(H,18,19)
InChIKeyJKOMIEXMHSEDII-UHFFFAOYSA-N
MW289.17 g/mol
LogP5.29
Rot. Bonds2

About 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine

3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine (PubChem CID 57429047) has the molecular formula C15H10Cl2N2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
PubChem CID57429047
Molecular FormulaC15H10Cl2N2
Molecular Weight289.17 g/mol
Exact Mass288.02
IUPAC Name3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
SMILESClc1cccc(Nc2nc(Cl)cc3ccccc23)c1
InChIInChI=1S/C15H10Cl2N2/c16-11-5-3-6-12(9-11)18-15-13-7-2-1-4-10(13)8-14(17)19-15/h1-9H,(H,18,19)
InChIKeyJKOMIEXMHSEDII-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.17
LogP ≤ 55.29
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-chloro-N-(3-chlorophenyl)isoquinolin-1-amine?
The IUPAC name of 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine (CID 57429047) is 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine.
What is the SMILES notation for 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine?
The canonical SMILES for 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine is Clc1cccc(Nc2nc(Cl)cc3ccccc23)c1.
What is the InChIKey of 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine?
The InChIKey is JKOMIEXMHSEDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2/c16-11-5-3-6-12(9-11)18-15-13-7-2-1-4-10(13)8-14(17)19-15/h1-9H,(H,18,19).
What are the key properties of 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine?
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine has a molecular weight of 289.17 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine is sourced from PubChem (CID 57429047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).