6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione

C17H13NO3 — CID 122483585

IUPAC6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione
SMILESCC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIInChI=1S/C17H13NO3/c1-10(19)11-3-2-4-12(7-11)13-5-6-15-14(8-13)9-16(20)18-17(15)21/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeySNVNIHDCYLBJRZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.37
Rot. Bonds2

About 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione

6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 122483585) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID122483585
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione
SMILESCC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIInChI=1S/C17H13NO3/c1-10(19)11-3-2-4-12(7-11)13-5-6-15-14(8-13)9-16(20)18-17(15)21/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeySNVNIHDCYLBJRZ-UHFFFAOYSA-N
XLogP2.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione (CID 122483585) is 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione is CC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1.
What is the InChIKey of 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is SNVNIHDCYLBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-10(19)11-3-2-4-12(7-11)13-5-6-15-14(8-13)9-16(20)18-17(15)21/h2-8H,9H2,1H3,(H,18,20,21).
What are the key properties of 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione?
6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 279.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 122483585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).