2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol

C19H19N3O3 — CID 90905074

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol
SMILESO=[N+]([O-])c1cccc2c(O)n(CCN3CCc4ccccc4C3)cc12
InChIInChI=1S/C19H19N3O3/c23-19-16-6-3-7-18(22(24)25)17(16)13-21(19)11-10-20-9-8-14-4-1-2-5-15(14)12-20/h1-7,13,23H,8-12H2
InChIKeyHNRWBGHPKMFJCA-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.31
Rot. Bonds4

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol (PubChem CID 90905074) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol
PubChem CID90905074
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol
SMILESO=[N+]([O-])c1cccc2c(O)n(CCN3CCc4ccccc4C3)cc12
InChIInChI=1S/C19H19N3O3/c23-19-16-6-3-7-18(22(24)25)17(16)13-21(19)11-10-20-9-8-14-4-1-2-5-15(14)12-20/h1-7,13,23H,8-12H2
InChIKeyHNRWBGHPKMFJCA-UHFFFAOYSA-N
XLogP3.31
TPSA71.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol (CID 90905074) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol is O=[N+]([O-])c1cccc2c(O)n(CCN3CCc4ccccc4C3)cc12.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol?
The InChIKey is HNRWBGHPKMFJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-19-16-6-3-7-18(22(24)25)17(16)13-21(19)11-10-20-9-8-14-4-1-2-5-15(14)12-20/h1-7,13,23H,8-12H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol has a molecular weight of 337.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitroisoindol-1-ol is sourced from PubChem (CID 90905074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).