2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine

C12H13N3O3 — CID 82580497

IUPAC2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
SMILESCC(CN)Oc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H13N3O3/c1-8(6-13)18-12-3-2-11(15(16)17)10-7-14-5-4-9(10)12/h2-5,7-8H,6,13H2,1H3
InChIKeyMLWQWXAMGLMWGO-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.87
Rot. Bonds4

About 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine

2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine (PubChem CID 82580497) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine.

Molecular Properties

Compound Name2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
PubChem CID82580497
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
SMILESCC(CN)Oc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H13N3O3/c1-8(6-13)18-12-3-2-11(15(16)17)10-7-14-5-4-9(10)12/h2-5,7-8H,6,13H2,1H3
InChIKeyMLWQWXAMGLMWGO-UHFFFAOYSA-N
XLogP1.87
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine?
The IUPAC name of 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine (CID 82580497) is 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine.
What is the SMILES notation for 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine?
The canonical SMILES for 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine is CC(CN)Oc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine?
The InChIKey is MLWQWXAMGLMWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(6-13)18-12-3-2-11(15(16)17)10-7-14-5-4-9(10)12/h2-5,7-8H,6,13H2,1H3.
What are the key properties of 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine?
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine has a molecular weight of 247.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine is sourced from PubChem (CID 82580497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).