(4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde

C10H9NO2 — CID 125456605

IUPAC(4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde
SMILESO=C[C@@H]1CNC(=O)c2ccccc21
InChIInChI=1S/C10H9NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-4,6-7H,5H2,(H,11,13)/t7-/m0/s1
InChIKeyKEGSYGBWUXUFTR-ZETCQYMHSA-N
MW175.19 g/mol
LogP0.71
Rot. Bonds1

About (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde

(4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde (PubChem CID 125456605) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name(4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde
PubChem CID125456605
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde
SMILESO=C[C@@H]1CNC(=O)c2ccccc21
InChIInChI=1S/C10H9NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-4,6-7H,5H2,(H,11,13)/t7-/m0/s1
InChIKeyKEGSYGBWUXUFTR-ZETCQYMHSA-N
XLogP0.71
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 ≤ 50.71
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 (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde?
The IUPAC name of (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde (CID 125456605) is (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde.
What is the SMILES notation for (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde?
The canonical SMILES for (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde is O=C[C@@H]1CNC(=O)c2ccccc21.
What is the InChIKey of (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde?
The InChIKey is KEGSYGBWUXUFTR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9NO2/c12-6-7-5-11-10(13)9-4-2-1-3-8(7)9/h1-4,6-7H,5H2,(H,11,13)/t7-/m0/s1.
What are the key properties of (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde?
(4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carbaldehyde is sourced from PubChem (CID 125456605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).