N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine

C11H9F2N3O2 — CID 79099061

IUPACN-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC(F)F)c2ccncc12
InChIInChI=1S/C11H9F2N3O2/c12-11(13)6-15-9-1-2-10(16(17)18)8-5-14-4-3-7(8)9/h1-5,11,15H,6H2
InChIKeyVHQLLKUKBUCIKN-UHFFFAOYSA-N
MW253.21 g/mol
LogP2.82
Rot. Bonds4

About N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine

N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine (PubChem CID 79099061) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
PubChem CID79099061
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC NameN-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC(F)F)c2ccncc12
InChIInChI=1S/C11H9F2N3O2/c12-11(13)6-15-9-1-2-10(16(17)18)8-5-14-4-3-7(8)9/h1-5,11,15H,6H2
InChIKeyVHQLLKUKBUCIKN-UHFFFAOYSA-N
XLogP2.82
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.82
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'}

Analyze N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 154747629
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine (CID 79099061) is N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCC(F)F)c2ccncc12.
What is the InChIKey of N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine?
The InChIKey is VHQLLKUKBUCIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-11(13)6-15-9-1-2-10(16(17)18)8-5-14-4-3-7(8)9/h1-5,11,15H,6H2.
What are the key properties of N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine?
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine has a molecular weight of 253.21 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 79099061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).