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

C₁₃H₁₇NO — CID 170015785

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 Name: 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
• PubChem CID: 170015785
• Molecular Formula: C₁₃H₁₇NO
• Molecular Weight: 203.28 g/mol
• Exact Mass: 203.13
• IUPAC Name: 4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
• SMILES: CC1C(=O)NC(C(C)C)c2ccccc21
• InChI: 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)
• InChIKey: CWBRJNYRONITCO-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.28
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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).

Sources

• PubChem CID 170015785 — identifiers, structure, computed properties (public domain)

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