6-N-(3-bromophenyl)isoquinoline-5,6-diamine

C15H12BrN3 — CID 106947573

IUPAC6-N-(3-bromophenyl)isoquinoline-5,6-diamine
SMILESNc1c(Nc2cccc(Br)c2)ccc2cnccc12
InChIInChI=1S/C15H12BrN3/c16-11-2-1-3-12(8-11)19-14-5-4-10-9-18-7-6-13(10)15(14)17/h1-9,19H,17H2
InChIKeyHSKZIDKYBADCKY-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.32
Rot. Bonds2

About 6-N-(3-bromophenyl)isoquinoline-5,6-diamine

6-N-(3-bromophenyl)isoquinoline-5,6-diamine (PubChem CID 106947573) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)isoquinoline-5,6-diamine
PubChem CID106947573
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name6-N-(3-bromophenyl)isoquinoline-5,6-diamine
SMILESNc1c(Nc2cccc(Br)c2)ccc2cnccc12
InChIInChI=1S/C15H12BrN3/c16-11-2-1-3-12(8-11)19-14-5-4-10-9-18-7-6-13(10)15(14)17/h1-9,19H,17H2
InChIKeyHSKZIDKYBADCKY-UHFFFAOYSA-N
XLogP4.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.32
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-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
CID 106947586
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
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-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
CID 106948288
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
CID 106947549
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
1-N-(3-bromophenyl)-2-iodobenzene-1,4-diamine
CID 66094560
6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947750

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(3-bromophenyl)isoquinoline-5,6-diamine (CID 106947573) is 6-N-(3-bromophenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(3-bromophenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(3-bromophenyl)isoquinoline-5,6-diamine is Nc1c(Nc2cccc(Br)c2)ccc2cnccc12.
What is the InChIKey of 6-N-(3-bromophenyl)isoquinoline-5,6-diamine?
The InChIKey is HSKZIDKYBADCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3/c16-11-2-1-3-12(8-11)19-14-5-4-10-9-18-7-6-13(10)15(14)17/h1-9,19H,17H2.
What are the key properties of 6-N-(3-bromophenyl)isoquinoline-5,6-diamine?
6-N-(3-bromophenyl)isoquinoline-5,6-diamine has a molecular weight of 314.19 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromophenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).