N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine

C17H14BrN3O4 — CID 133435080

IUPACN-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc(OC)c1Br
InChIInChI=1S/C17H14BrN3O4/c1-24-15-7-10(8-16(25-2)17(15)18)20-13-3-4-14(21(22)23)12-9-19-6-5-11(12)13/h3-9,20H,1-2H3
InChIKeyJOYRRLHDBNVQNQ-UHFFFAOYSA-N
MW404.22 g/mol
LogP4.67
Rot. Bonds5

About N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine

N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine (PubChem CID 133435080) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine
PubChem CID133435080
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC NameN-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc(OC)c1Br
InChIInChI=1S/C17H14BrN3O4/c1-24-15-7-10(8-16(25-2)17(15)18)20-13-3-4-14(21(22)23)12-9-19-6-5-11(12)13/h3-9,20H,1-2H3
InChIKeyJOYRRLHDBNVQNQ-UHFFFAOYSA-N
XLogP4.67
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one
CID 78899043
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
CID 112841056
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
CID 17479691
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine (CID 133435080) is N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine is COc1cc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc(OC)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine?
The InChIKey is JOYRRLHDBNVQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-24-15-7-10(8-16(25-2)17(15)18)20-13-3-4-14(21(22)23)12-9-19-6-5-11(12)13/h3-9,20H,1-2H3.
What are the key properties of N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine?
N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine has a molecular weight of 404.22 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133435080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).