6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine

C15H11BrClN3 — CID 106948288

IUPAC6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
SMILESNc1c(Nc2ccc(Cl)cc2Br)ccc2cnccc12
InChIInChI=1S/C15H11BrClN3/c16-12-7-10(17)2-4-13(12)20-14-3-1-9-8-19-6-5-11(9)15(14)18/h1-8,20H,18H2
InChIKeyDSYWFQTXXDJZRJ-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.98
Rot. Bonds2

About 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine

6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine (PubChem CID 106948288) has the molecular formula C15H11BrClN3 and a molecular weight of 348.63 g/mol. Its IUPAC name is 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
PubChem CID106948288
Molecular FormulaC15H11BrClN3
Molecular Weight348.63 g/mol
Exact Mass346.98
IUPAC Name6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
SMILESNc1c(Nc2ccc(Cl)cc2Br)ccc2cnccc12
InChIInChI=1S/C15H11BrClN3/c16-12-7-10(17)2-4-13(12)20-14-3-1-9-8-19-6-5-11(9)15(14)18/h1-8,20H,18H2
InChIKeyDSYWFQTXXDJZRJ-UHFFFAOYSA-N
XLogP4.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458
6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
CID 106947792
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
6-(2,4-dichlorophenoxy)isoquinolin-5-amine
CID 106948588
3-(2-bromo-4-chloroanilino)pyridine-4-carbonitrile
CID 113269414
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
CID 106947549
6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
CID 106947586

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine (CID 106948288) is 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine is Nc1c(Nc2ccc(Cl)cc2Br)ccc2cnccc12.
What is the InChIKey of 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine?
The InChIKey is DSYWFQTXXDJZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3/c16-12-7-10(17)2-4-13(12)20-14-3-1-9-8-19-6-5-11(9)15(14)18/h1-8,20H,18H2.
What are the key properties of 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine?
6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine has a molecular weight of 348.63 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).