N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine

C14H13N3O2 — CID 115695558

IUPACN-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC2CC=CC2)c2ccncc12
InChIInChI=1S/C14H13N3O2/c18-17(19)14-6-5-13(16-10-3-1-2-4-10)11-7-8-15-9-12(11)14/h1-2,5-10,16H,3-4H2
InChIKeyJNLVYFMSPLAZOO-UHFFFAOYSA-N
MW255.28 g/mol
LogP3.27
Rot. Bonds3

About N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine

N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine (PubChem CID 115695558) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
PubChem CID115695558
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC NameN-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC2CC=CC2)c2ccncc12
InChIInChI=1S/C14H13N3O2/c18-17(19)14-6-5-13(16-10-3-1-2-4-10)11-7-8-15-9-12(11)14/h1-2,5-10,16H,3-4H2
InChIKeyJNLVYFMSPLAZOO-UHFFFAOYSA-N
XLogP3.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
CID 43386259
trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
CID 133495382
2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
CID 61038249
N-(3-methylcyclopentyl)-5-nitroisoquinolin-8-amine
CID 103141963
5-[(5-nitroisoquinolin-8-yl)amino]piperidin-2-one
CID 103141706
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390
2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 31256612
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061

Frequently Asked Questions

What is the IUPAC name of N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine (CID 115695558) is N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NC2CC=CC2)c2ccncc12.
What is the InChIKey of N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine?
The InChIKey is JNLVYFMSPLAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-17(19)14-6-5-13(16-10-3-1-2-4-10)11-7-8-15-9-12(11)14/h1-2,5-10,16H,3-4H2.
What are the key properties of N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine?
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine has a molecular weight of 255.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 115695558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).