4a,6-dihydro-4H-isoquinolin-5-one

C9H9NO — CID 56627727

IUPAC4a,6-dihydro-4H-isoquinolin-5-one
SMILESO=C1CC=CC2=CN=CCC12
InChIInChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-2,5-6,8H,3-4H2
InChIKeyBFGCTDRUAGHXQD-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.49
Rot. Bonds

About 4a,6-dihydro-4H-isoquinolin-5-one

4a,6-dihydro-4H-isoquinolin-5-one (PubChem CID 56627727) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4a,6-dihydro-4H-isoquinolin-5-one.

Molecular Properties

Compound Name4a,6-dihydro-4H-isoquinolin-5-one
PubChem CID56627727
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4a,6-dihydro-4H-isoquinolin-5-one
SMILESO=C1CC=CC2=CN=CCC12
InChIInChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-2,5-6,8H,3-4H2
InChIKeyBFGCTDRUAGHXQD-UHFFFAOYSA-N
XLogP1.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,6-dihydro-4H-isoquinolin-5-one?
The IUPAC name of 4a,6-dihydro-4H-isoquinolin-5-one (CID 56627727) is 4a,6-dihydro-4H-isoquinolin-5-one.
What is the SMILES notation for 4a,6-dihydro-4H-isoquinolin-5-one?
The canonical SMILES for 4a,6-dihydro-4H-isoquinolin-5-one is O=C1CC=CC2=CN=CCC12.
What is the InChIKey of 4a,6-dihydro-4H-isoquinolin-5-one?
The InChIKey is BFGCTDRUAGHXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-2,5-6,8H,3-4H2.
What are the key properties of 4a,6-dihydro-4H-isoquinolin-5-one?
4a,6-dihydro-4H-isoquinolin-5-one has a molecular weight of 147.18 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,6-dihydro-4H-isoquinolin-5-one is sourced from PubChem (CID 56627727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).