4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide

C16H13BrN6 — CID 118687517

IUPAC4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H13BrN6/c17-11-4-1-10-8-21-16(20)14(13(10)7-11)23-22-12-5-2-9(3-6-12)15(18)19/h1-8H,(H3,18,19)(H2,20,21)/b23-22+
InChIKeyPRXMOIVSQYWNNZ-GHVJWSGMSA-N
MW369.23 g/mol
LogP4.28
Rot. Bonds3

About 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide

4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide (PubChem CID 118687517) has the molecular formula C16H13BrN6 and a molecular weight of 369.23 g/mol. Its IUPAC name is 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
PubChem CID118687517
Molecular FormulaC16H13BrN6
Molecular Weight369.23 g/mol
Exact Mass368.04
IUPAC Name4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H13BrN6/c17-11-4-1-10-8-21-16(20)14(13(10)7-11)23-22-12-5-2-9(3-6-12)15(18)19/h1-8H,(H3,18,19)(H2,20,21)/b23-22+
InChIKeyPRXMOIVSQYWNNZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide (CID 118687517) is 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The InChIKey is PRXMOIVSQYWNNZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H13BrN6/c17-11-4-1-10-8-21-16(20)14(13(10)7-11)23-22-12-5-2-9(3-6-12)15(18)19/h1-8H,(H3,18,19)(H2,20,21)/b23-22+.
What are the key properties of 4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
4-[(3-amino-6-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-6-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide is sourced from PubChem (CID 118687517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).