1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one

C10H13NO — CID 59830112

IUPAC1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one
SMILESCC1=NCC(=O)C2=C1CCCC2
InChIInChI=1S/C10H13NO/c1-7-8-4-2-3-5-9(8)10(12)6-11-7/h2-6H2,1H3
InChIKeyHVNLJEFLPNSDFW-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.90
Rot. Bonds

About 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one

1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one (PubChem CID 59830112) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one
PubChem CID59830112
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one
SMILESCC1=NCC(=O)C2=C1CCCC2
InChIInChI=1S/C10H13NO/c1-7-8-4-2-3-5-9(8)10(12)6-11-7/h2-6H2,1H3
InChIKeyHVNLJEFLPNSDFW-UHFFFAOYSA-N
XLogP1.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
The IUPAC name of 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one (CID 59830112) is 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one.
What is the SMILES notation for 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
The canonical SMILES for 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one is CC1=NCC(=O)C2=C1CCCC2.
What is the InChIKey of 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
The InChIKey is HVNLJEFLPNSDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-8-4-2-3-5-9(8)10(12)6-11-7/h2-6H2,1H3.
What are the key properties of 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one?
1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one has a molecular weight of 163.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,6,7,8-tetrahydro-3H-isoquinolin-4-one is sourced from PubChem (CID 59830112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).