2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine

C17H12ClN5 — CID 18771291

IUPAC2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine
SMILESN#Cc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1
InChIInChI=1S/C17H12ClN5/c18-15-9-22-16(23-17(20)21)14-7-12(4-5-13(14)15)11-3-1-2-10(6-11)8-19/h1-7,9H,(H4,20,21,22,23)
InChIKeyLIVSZYCWGYAYML-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.33
Rot. Bonds2

About 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine

2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine (PubChem CID 18771291) has the molecular formula C17H12ClN5 and a molecular weight of 321.77 g/mol. Its IUPAC name is 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine
PubChem CID18771291
Molecular FormulaC17H12ClN5
Molecular Weight321.77 g/mol
Exact Mass321.08
IUPAC Name2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine
SMILESN#Cc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1
InChIInChI=1S/C17H12ClN5/c18-15-9-22-16(23-17(20)21)14-7-12(4-5-13(14)15)11-3-1-2-10(6-11)8-19/h1-7,9H,(H4,20,21,22,23)
InChIKeyLIVSZYCWGYAYML-UHFFFAOYSA-N
XLogP3.33
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine (CID 18771291) is 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine is N#Cc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1.
What is the InChIKey of 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine?
The InChIKey is LIVSZYCWGYAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5/c18-15-9-22-16(23-17(20)21)14-7-12(4-5-13(14)15)11-3-1-2-10(6-11)8-19/h1-7,9H,(H4,20,21,22,23).
What are the key properties of 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine?
2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine has a molecular weight of 321.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]guanidine is sourced from PubChem (CID 18771291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).