N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine

C16H12FN3O2 — CID 26452304

IUPACN-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2F)c2ccncc12
InChIInChI=1S/C16H12FN3O2/c17-14-4-2-1-3-11(14)9-19-15-5-6-16(20(21)22)13-10-18-8-7-12(13)15/h1-8,10,19H,9H2
InChIKeyADELVDRNRUKSSV-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.89
Rot. Bonds4

About N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine

N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine (PubChem CID 26452304) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
PubChem CID26452304
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC NameN-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2F)c2ccncc12
InChIInChI=1S/C16H12FN3O2/c17-14-4-2-1-3-11(14)9-19-15-5-6-16(20(21)22)13-10-18-8-7-12(13)15/h1-8,10,19H,9H2
InChIKeyADELVDRNRUKSSV-UHFFFAOYSA-N
XLogP3.89
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.89
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

N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine
CID 166183726
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-8-nitroisoquinolin-5-amine
CID 60506016
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42012098
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine (CID 26452304) is N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCc2ccccc2F)c2ccncc12.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is ADELVDRNRUKSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-14-4-2-1-3-11(14)9-19-15-5-6-16(20(21)22)13-10-18-8-7-12(13)15/h1-8,10,19H,9H2.
What are the key properties of N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine?
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 297.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 26452304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).