2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine

C14H18N4O2 — CID 103142168

IUPAC2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
SMILESCCCC(CN)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H18N4O2/c1-2-3-10(8-15)17-13-4-5-14(18(19)20)11-6-7-16-9-12(11)13/h4-7,9-10,17H,2-3,8,15H2,1H3
InChIKeyYQEHSPIYAMZKKJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.68
Rot. Bonds6

About 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine

2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine (PubChem CID 103142168) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
PubChem CID103142168
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
SMILESCCCC(CN)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H18N4O2/c1-2-3-10(8-15)17-13-4-5-14(18(19)20)11-6-7-16-9-12(11)13/h4-7,9-10,17H,2-3,8,15H2,1H3
InChIKeyYQEHSPIYAMZKKJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine?
The IUPAC name of 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine (CID 103142168) is 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine.
What is the SMILES notation for 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine?
The canonical SMILES for 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine is CCCC(CN)Nc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine?
The InChIKey is YQEHSPIYAMZKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-3-10(8-15)17-13-4-5-14(18(19)20)11-6-7-16-9-12(11)13/h4-7,9-10,17H,2-3,8,15H2,1H3.
What are the key properties of 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine?
2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine has a molecular weight of 274.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine is sourced from PubChem (CID 103142168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).