1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

C11H13NO — CID 12823192

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C11H13NO/c1-8(13)10-3-2-9-4-5-12-7-11(9)6-10/h2-3,6,12H,4-5,7H2,1H3
InChIKeyKKJBHMRJVQULAV-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.53
Rot. Bonds1

About 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (PubChem CID 12823192) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
PubChem CID12823192
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C11H13NO/c1-8(13)10-3-2-9-4-5-12-7-11(9)6-10/h2-3,6,12H,4-5,7H2,1H3
InChIKeyKKJBHMRJVQULAV-UHFFFAOYSA-N
XLogP1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (CID 12823192) is 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is CC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The InChIKey is KKJBHMRJVQULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(13)10-3-2-9-4-5-12-7-11(9)6-10/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone has a molecular weight of 175.23 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is sourced from PubChem (CID 12823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).