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

C16H13ClN6 — CID 118687518

IUPAC4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H13ClN6/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+
InChIKeyLUCBVWQDQMVRTK-GHVJWSGMSA-N
MW324.78 g/mol
LogP4.17
Rot. Bonds3

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

4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide (PubChem CID 118687518) has the molecular formula C16H13ClN6 and a molecular weight of 324.78 g/mol. Its IUPAC name is 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide
PubChem CID118687518
Molecular FormulaC16H13ClN6
Molecular Weight324.78 g/mol
Exact Mass324.09
IUPAC Name4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H13ClN6/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+
InChIKeyLUCBVWQDQMVRTK-GHVJWSGMSA-N
XLogP4.17
TPSA113.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.17
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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Related Compounds

N-(4-Chloro-isoquinolin-1-yl)-guanidine
CID 44339231
4-[(3-Aminoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687515
6-Chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264197
6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264374
4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]-N'-hydroxybenzenecarboximidamide
CID 137645364
N-(4-Chloro-7-phenyl-isoquinolin-1-yl)-guanidine
CID 44339118
3-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine
CID 44351802
7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride
CID 90664435
7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride
CID 90664804
7-N-[(4-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride
CID 90665184
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 137638023
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 137650540

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide (CID 118687518) is 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
The InChIKey is LUCBVWQDQMVRTK-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H13ClN6/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-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide?
4-[(3-amino-6-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide has a molecular weight of 324.78 g/mol, XLogP of 4.17, 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-chloroisoquinolin-4-yl)diazenyl]benzenecarboximidamide is sourced from PubChem (CID 118687518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).