8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine

C16H19N3O4 — CID 133314972

IUPAC8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCOCC2CCCO2)c2ccncc12
InChIInChI=1S/C16H19N3O4/c20-19(21)16-4-3-15(13-5-6-17-10-14(13)16)18-7-9-22-11-12-2-1-8-23-12/h3-6,10,12,18H,1-2,7-9,11H2
InChIKeyGFOZMBFFLNEHHC-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.75
Rot. Bonds7

About 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine

8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine (PubChem CID 133314972) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
PubChem CID133314972
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCOCC2CCCO2)c2ccncc12
InChIInChI=1S/C16H19N3O4/c20-19(21)16-4-3-15(13-5-6-17-10-14(13)16)18-7-9-22-11-12-2-1-8-23-12/h3-6,10,12,18H,1-2,7-9,11H2
InChIKeyGFOZMBFFLNEHHC-UHFFFAOYSA-N
XLogP2.75
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
CID 133389019
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
CID 98846267
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine (CID 133314972) is 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine is O=[N+]([O-])c1ccc(NCCOCC2CCCO2)c2ccncc12.
What is the InChIKey of 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine?
The InChIKey is GFOZMBFFLNEHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-19(21)16-4-3-15(13-5-6-17-10-14(13)16)18-7-9-22-11-12-2-1-8-23-12/h3-6,10,12,18H,1-2,7-9,11H2.
What are the key properties of 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine?
8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine has a molecular weight of 317.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine is sourced from PubChem (CID 133314972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).