5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C9H11NO — CID 14494728

IUPAC5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c[nH]1)CCCC2
InChIInChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11)
InChIKeyNAVNEMDRBCCOTJ-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.25
Rot. Bonds

About 5,6,7,8-tetrahydro-2H-isoquinolin-3-one

5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 14494728) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID14494728
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c[nH]1)CCCC2
InChIInChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11)
InChIKeyNAVNEMDRBCCOTJ-UHFFFAOYSA-N
XLogP1.25
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 14494728) is 5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c[nH]1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is NAVNEMDRBCCOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11).
What are the key properties of 5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 149.19 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 14494728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).