4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione

C14H17NO2 — CID 113442559

IUPAC4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione
SMILESCc1cccc2c1C(=O)NC(=O)C2(C)C(C)C
InChIInChI=1S/C14H17NO2/c1-8(2)14(4)10-7-5-6-9(3)11(10)12(16)15-13(14)17/h5-8H,1-4H3,(H,15,16,17)
InChIKeyNRIQVBRUBHLNDI-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.18
Rot. Bonds1

About 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione

4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione (PubChem CID 113442559) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione.

Molecular Properties

Compound Name4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione
PubChem CID113442559
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione
SMILESCc1cccc2c1C(=O)NC(=O)C2(C)C(C)C
InChIInChI=1S/C14H17NO2/c1-8(2)14(4)10-7-5-6-9(3)11(10)12(16)15-13(14)17/h5-8H,1-4H3,(H,15,16,17)
InChIKeyNRIQVBRUBHLNDI-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione?
The IUPAC name of 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione (CID 113442559) is 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione.
What is the SMILES notation for 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione?
The canonical SMILES for 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione is Cc1cccc2c1C(=O)NC(=O)C2(C)C(C)C.
What is the InChIKey of 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione?
The InChIKey is NRIQVBRUBHLNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8(2)14(4)10-7-5-6-9(3)11(10)12(16)15-13(14)17/h5-8H,1-4H3,(H,15,16,17).
What are the key properties of 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione?
4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione has a molecular weight of 231.29 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-4-propan-2-ylisoquinoline-1,3-dione is sourced from PubChem (CID 113442559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).