2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol

C12H16N2O2 — CID 135060670

IUPAC2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol
SMILES[H]/N=C1\c2ccccc2CC(C(C)(C)O)N1O
InChIInChI=1S/C12H16N2O2/c1-12(2,15)10-7-8-5-3-4-6-9(8)11(13)14(10)16/h3-6,10,13,15-16H,7H2,1-2H3/b13-11+
InChIKeyPLRPMNJPAFSEHH-ACCUITESSA-N
MW220.27 g/mol
LogP1.40
Rot. Bonds1

About 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol

2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol (PubChem CID 135060670) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol
PubChem CID135060670
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol
SMILES[H]/N=C1\c2ccccc2CC(C(C)(C)O)N1O
InChIInChI=1S/C12H16N2O2/c1-12(2,15)10-7-8-5-3-4-6-9(8)11(13)14(10)16/h3-6,10,13,15-16H,7H2,1-2H3/b13-11+
InChIKeyPLRPMNJPAFSEHH-ACCUITESSA-N
XLogP1.40
TPSA67.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol?
The IUPAC name of 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol (CID 135060670) is 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol.
What is the SMILES notation for 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol?
The canonical SMILES for 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol is [H]/N=C1\c2ccccc2CC(C(C)(C)O)N1O.
What is the InChIKey of 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol?
The InChIKey is PLRPMNJPAFSEHH-ACCUITESSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,15)10-7-8-5-3-4-6-9(8)11(13)14(10)16/h3-6,10,13,15-16H,7H2,1-2H3/b13-11+.
What are the key properties of 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol?
2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol has a molecular weight of 220.27 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1-imino-3,4-dihydroisoquinolin-3-yl)propan-2-ol is sourced from PubChem (CID 135060670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).