4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide

C16H13BrN6 — CID 118687485

IUPAC4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3cccc(Br)c23)cc1
InChIInChI=1S/C16H13BrN6/c17-12-3-1-2-10-8-21-16(20)14(13(10)12)23-22-11-6-4-9(5-7-11)15(18)19/h1-8H,(H3,18,19)(H2,20,21)/b23-22+
InChIKeyPFTSFBYIVMNAHN-GHVJWSGMSA-N
MW369.23 g/mol
LogP4.28
Rot. Bonds3

About 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide

4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide (PubChem CID 118687485) has the molecular formula C16H13BrN6 and a molecular weight of 369.23 g/mol. Its IUPAC name is 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
PubChem CID118687485
Molecular FormulaC16H13BrN6
Molecular Weight369.23 g/mol
Exact Mass368.04
IUPAC Name4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3cccc(Br)c23)cc1
InChIInChI=1S/C16H13BrN6/c17-12-3-1-2-10-8-21-16(20)14(13(10)12)23-22-11-6-4-9(5-7-11)15(18)19/h1-8H,(H3,18,19)(H2,20,21)/b23-22+
InChIKeyPFTSFBYIVMNAHN-GHVJWSGMSA-N
XLogP4.28
TPSA113.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 158492866
4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
CID 157477554
(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate
CID 158391441
4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
CID 118687505
pyrene-2-carboximidamide
CID 151524830
6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide
CID 161017959
4-[(E)-2-(3-aminoisoquinolin-4-yl)ethenyl]-N'-hydroxybenzenecarboximidamide;4-[[3-(2-cyclopropylethyl)isoquinolin-4-yl]diazenyl]benzenecarboximidamide;4-[[3-(cyclopropylmethyl)isoquinolin-4-yl]diazenyl]benzenecarboximidamide;4-[[3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide;4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 172955357
5-bromo-6-methylpyridine-3-carboximidamide
CID 83886236
5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide
CID 139307551
4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
CID 158391443
4-[(4-methoxyphenyl)diazenyl]isoquinolin-3-amine
CID 134913471
isoquinoline-3-carboximidamide
CID 5069411

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide (CID 118687485) is 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3cccc(Br)c23)cc1.
What is the InChIKey of 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The InChIKey is PFTSFBYIVMNAHN-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H13BrN6/c17-12-3-1-2-10-8-21-16(20)14(13(10)12)23-22-11-6-4-9(5-7-11)15(18)19/h1-8H,(H3,18,19)(H2,20,21)/b23-22+.
What are the key properties of 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide has a molecular weight of 369.23 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide is sourced from PubChem (CID 118687485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).