(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one

C11H13NO — CID 92977970

IUPAC(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC[C@H]1Cc2ccccc2C(=O)N1
InChIInChI=1S/C11H13NO/c1-2-9-7-8-5-3-4-6-10(8)11(13)12-9/h3-6,9H,2,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyMMZPHYNBQUJGEH-VIFPVBQESA-N
MW175.23 g/mol
LogP1.75
Rot. Bonds1

About (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one

(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 92977970) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID92977970
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC[C@H]1Cc2ccccc2C(=O)N1
InChIInChI=1S/C11H13NO/c1-2-9-7-8-5-3-4-6-10(8)11(13)12-9/h3-6,9H,2,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyMMZPHYNBQUJGEH-VIFPVBQESA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one (CID 92977970) is (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one is CC[C@H]1Cc2ccccc2C(=O)N1.
What is the InChIKey of (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is MMZPHYNBQUJGEH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO/c1-2-9-7-8-5-3-4-6-10(8)11(13)12-9/h3-6,9H,2,7H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one?
(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 175.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 92977970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).