N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine

C15H10ClN3O2 — CID 171393790

IUPACN-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2Cl)c2cnccc12
InChIInChI=1S/C15H10ClN3O2/c16-12-3-1-2-4-14(12)18-13-5-6-15(19(20)21)10-7-8-17-9-11(10)13/h1-9,18H
InChIKeySIDUWEFIYNCVLK-UHFFFAOYSA-N
MW299.72 g/mol
LogP4.54
Rot. Bonds3

About N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine

N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine (PubChem CID 171393790) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
PubChem CID171393790
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC NameN-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2Cl)c2cnccc12
InChIInChI=1S/C15H10ClN3O2/c16-12-3-1-2-4-14(12)18-13-5-6-15(19(20)21)10-7-8-17-9-11(10)13/h1-9,18H
InChIKeySIDUWEFIYNCVLK-UHFFFAOYSA-N
XLogP4.54
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 54.54
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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Related Compounds

8-chloro-5-nitroisoquinoline
CID 53420876
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
CID 17479691
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine
CID 133377179
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine?
The IUPAC name of N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine (CID 171393790) is N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine.
What is the SMILES notation for N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine?
The canonical SMILES for N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine is O=[N+]([O-])c1ccc(Nc2ccccc2Cl)c2cnccc12.
What is the InChIKey of N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine?
The InChIKey is SIDUWEFIYNCVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-12-3-1-2-4-14(12)18-13-5-6-15(19(20)21)10-7-8-17-9-11(10)13/h1-9,18H.
What are the key properties of N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine?
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine has a molecular weight of 299.72 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine is sourced from PubChem (CID 171393790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).