4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one

C13H17NO — CID 170015785

IUPAC4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCC1C(=O)NC(C(C)C)c2ccccc21
InChIInChI=1S/C13H17NO/c1-8(2)12-11-7-5-4-6-10(11)9(3)13(15)14-12/h4-9,12H,1-3H3,(H,14,15)
InChIKeyCWBRJNYRONITCO-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.62
Rot. Bonds1

About 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one

4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 170015785) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID170015785
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCC1C(=O)NC(C(C)C)c2ccccc21
InChIInChI=1S/C13H17NO/c1-8(2)12-11-7-5-4-6-10(11)9(3)13(15)14-12/h4-9,12H,1-3H3,(H,14,15)
InChIKeyCWBRJNYRONITCO-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one (CID 170015785) is 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one is CC1C(=O)NC(C(C)C)c2ccccc21.
What is the InChIKey of 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is CWBRJNYRONITCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-8(2)12-11-7-5-4-6-10(11)9(3)13(15)14-12/h4-9,12H,1-3H3,(H,14,15).
What are the key properties of 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one?
4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 203.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 170015785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).