2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione

C17H15NO3 — CID 118732914

IUPAC2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESCc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-4-12(5-3-11)8-13-6-7-15-14(9-13)10-16(19)18(21)17(15)20/h2-7,9,21H,8,10H2,1H3
InChIKeyYYMSKTLAUBTLEE-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.50
Rot. Bonds2

About 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione

2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 118732914) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID118732914
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESCc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-4-12(5-3-11)8-13-6-7-15-14(9-13)10-16(19)18(21)17(15)20/h2-7,9,21H,8,10H2,1H3
InChIKeyYYMSKTLAUBTLEE-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione (CID 118732914) is 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione is Cc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1.
What is the InChIKey of 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is YYMSKTLAUBTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-2-4-12(5-3-11)8-13-6-7-15-14(9-13)10-16(19)18(21)17(15)20/h2-7,9,21H,8,10H2,1H3.
What are the key properties of 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione?
2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(4-methylphenyl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).