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

C13H16N4O2 — CID 55228583

IUPAC1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
SMILESCCC(N)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H16N4O2/c1-2-9(14)7-16-12-3-4-13(17(18)19)11-8-15-6-5-10(11)12/h3-6,8-9,16H,2,7,14H2,1H3
InChIKeyCTJYLRNQNRQIDX-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.29
Rot. Bonds5

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

1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine (PubChem CID 55228583) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
PubChem CID55228583
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
SMILESCCC(N)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H16N4O2/c1-2-9(14)7-16-12-3-4-13(17(18)19)11-8-15-6-5-10(11)12/h3-6,8-9,16H,2,7,14H2,1H3
InChIKeyCTJYLRNQNRQIDX-UHFFFAOYSA-N
XLogP2.29
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.29
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-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187

Frequently Asked Questions

What is the IUPAC name of 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine?
The IUPAC name of 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine (CID 55228583) is 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine is CCC(N)CNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine?
The InChIKey is CTJYLRNQNRQIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-9(14)7-16-12-3-4-13(17(18)19)11-8-15-6-5-10(11)12/h3-6,8-9,16H,2,7,14H2,1H3.
What are the key properties of 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine?
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine is sourced from PubChem (CID 55228583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).