N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine

C15H8ClF2N3O2 — CID 163272123

IUPACN-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine
SMILESO=[N+]([O-])c1c(F)ccc2c(Nc3cccc(Cl)c3F)nccc12
InChIInChI=1S/C15H8ClF2N3O2/c16-10-2-1-3-12(13(10)18)20-15-9-4-5-11(17)14(21(22)23)8(9)6-7-19-15/h1-7H,(H,19,20)
InChIKeyAIQSIAGPVRERLL-UHFFFAOYSA-N
MW335.70 g/mol
LogP4.82
Rot. Bonds3

About N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine

N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine (PubChem CID 163272123) has the molecular formula C15H8ClF2N3O2 and a molecular weight of 335.70 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine
PubChem CID163272123
Molecular FormulaC15H8ClF2N3O2
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC NameN-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine
SMILESO=[N+]([O-])c1c(F)ccc2c(Nc3cccc(Cl)c3F)nccc12
InChIInChI=1S/C15H8ClF2N3O2/c16-10-2-1-3-12(13(10)18)20-15-9-4-5-11(17)14(21(22)23)8(9)6-7-19-15/h1-7H,(H,19,20)
InChIKeyAIQSIAGPVRERLL-UHFFFAOYSA-N
XLogP4.82
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine (CID 163272123) is N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine is O=[N+]([O-])c1c(F)ccc2c(Nc3cccc(Cl)c3F)nccc12.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine?
The InChIKey is AIQSIAGPVRERLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N3O2/c16-10-2-1-3-12(13(10)18)20-15-9-4-5-11(17)14(21(22)23)8(9)6-7-19-15/h1-7H,(H,19,20).
What are the key properties of N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine?
N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine has a molecular weight of 335.70 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine is sourced from PubChem (CID 163272123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).