2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione

C17H13NO3 — CID 177415175

IUPAC2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
SMILESCc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3
InChIKeyJMKVRDGGRBPBLP-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.36
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione

2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione (PubChem CID 177415175) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
PubChem CID177415175
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
SMILESCc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3
InChIKeyJMKVRDGGRBPBLP-UHFFFAOYSA-N
XLogP2.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
CID 166444706
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione
CID 52801221
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
1-[[4-(difluoromethoxy)phenyl]methyl]indole-2,3-dione
CID 171797054
6-[(4-methylphenyl)methyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 20867022

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione?
The IUPAC name of 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione (CID 177415175) is 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione?
The canonical SMILES for 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione is Cc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione?
The InChIKey is JMKVRDGGRBPBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione?
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione has a molecular weight of 279.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione is sourced from PubChem (CID 177415175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).