3,4-dihydro-2H-isoquinolin-1-ylidenemethanone

C10H9NO — CID 176518994

IUPAC3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
SMILESO=C=C1NCCc2ccccc21
InChIInChI=1S/C10H9NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,11H,5-6H2
InChIKeyKLDGNMBRQMWQPI-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.00
Rot. Bonds

About 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone

3,4-dihydro-2H-isoquinolin-1-ylidenemethanone (PubChem CID 176518994) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone.

Molecular Properties

Compound Name3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
PubChem CID176518994
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
SMILESO=C=C1NCCc2ccccc21
InChIInChI=1S/C10H9NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,11H,5-6H2
InChIKeyKLDGNMBRQMWQPI-UHFFFAOYSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone?
The IUPAC name of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone (CID 176518994) is 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone.
What is the SMILES notation for 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone?
The canonical SMILES for 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone is O=C=C1NCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone?
The InChIKey is KLDGNMBRQMWQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,11H,5-6H2.
What are the key properties of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone?
3,4-dihydro-2H-isoquinolin-1-ylidenemethanone has a molecular weight of 159.19 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone is sourced from PubChem (CID 176518994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).