1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde

C10H9NO2 — CID 58615246

IUPAC1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCNC2=O
InChIInChI=1S/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-2,5-6H,3-4H2,(H,11,13)
InChIKeyVLUQHFRTRZEYMR-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.79
Rot. Bonds1

About 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde

1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde (PubChem CID 58615246) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
PubChem CID58615246
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCNC2=O
InChIInChI=1S/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-2,5-6H,3-4H2,(H,11,13)
InChIKeyVLUQHFRTRZEYMR-UHFFFAOYSA-N
XLogP0.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
The IUPAC name of 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde (CID 58615246) is 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde is O=Cc1ccc2c(c1)CCNC2=O.
What is the InChIKey of 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
The InChIKey is VLUQHFRTRZEYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-2,5-6H,3-4H2,(H,11,13).
What are the key properties of 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3,4-dihydro-2H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 58615246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).