1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one

C12H17NO — CID 134285632

IUPAC1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one
SMILESCC(C)C1=NCC(=O)C2=C1CCCC2
InChIInChI=1S/C12H17NO/c1-8(2)12-10-6-4-3-5-9(10)11(14)7-13-12/h8H,3-7H2,1-2H3
InChIKeyZLMARBGIMGIXSI-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds1

About 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one

1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one (PubChem CID 134285632) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one
PubChem CID134285632
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one
SMILESCC(C)C1=NCC(=O)C2=C1CCCC2
InChIInChI=1S/C12H17NO/c1-8(2)12-10-6-4-3-5-9(10)11(14)7-13-12/h8H,3-7H2,1-2H3
InChIKeyZLMARBGIMGIXSI-UHFFFAOYSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
The IUPAC name of 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one (CID 134285632) is 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one.
What is the SMILES notation for 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
The canonical SMILES for 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one is CC(C)C1=NCC(=O)C2=C1CCCC2.
What is the InChIKey of 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
The InChIKey is ZLMARBGIMGIXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8(2)12-10-6-4-3-5-9(10)11(14)7-13-12/h8H,3-7H2,1-2H3.
What are the key properties of 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one has a molecular weight of 191.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one is sourced from PubChem (CID 134285632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).