2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde

C12H13NO3 — CID 129306058

IUPAC2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde
SMILESO=CCN1CCc2ccc(CO)cc2C1=O
InChIInChI=1S/C12H13NO3/c14-6-5-13-4-3-10-2-1-9(8-15)7-11(10)12(13)16/h1-2,6-7,15H,3-5,8H2
InChIKeyDXXPGPRUKRFTCR-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.38
Rot. Bonds3

About 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde

2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde (PubChem CID 129306058) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde
PubChem CID129306058
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde
SMILESO=CCN1CCc2ccc(CO)cc2C1=O
InChIInChI=1S/C12H13NO3/c14-6-5-13-4-3-10-2-1-9(8-15)7-11(10)12(13)16/h1-2,6-7,15H,3-5,8H2
InChIKeyDXXPGPRUKRFTCR-UHFFFAOYSA-N
XLogP0.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde?
The IUPAC name of 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde (CID 129306058) is 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde?
The canonical SMILES for 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde is O=CCN1CCc2ccc(CO)cc2C1=O.
What is the InChIKey of 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde?
The InChIKey is DXXPGPRUKRFTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-6-5-13-4-3-10-2-1-9(8-15)7-11(10)12(13)16/h1-2,6-7,15H,3-5,8H2.
What are the key properties of 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde?
2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde has a molecular weight of 219.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxymethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetaldehyde is sourced from PubChem (CID 129306058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).