3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione

C18H18N2O2 — CID 134120181

IUPAC3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione
SMILESCc1cccc(C(C)(C)n2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C18H18N2O2/c1-12-7-6-8-13(11-12)18(2,3)20-17(22)15-10-5-4-9-14(15)16(21)19-20/h4-11H,1-3H3,(H,19,21)
InChIKeySSFYQSXDBLEOIY-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.78
Rot. Bonds2

About 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione

3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione (PubChem CID 134120181) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione
PubChem CID134120181
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione
SMILESCc1cccc(C(C)(C)n2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C18H18N2O2/c1-12-7-6-8-13(11-12)18(2,3)20-17(22)15-10-5-4-9-14(15)16(21)19-20/h4-11H,1-3H3,(H,19,21)
InChIKeySSFYQSXDBLEOIY-UHFFFAOYSA-N
XLogP2.78
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione (CID 134120181) is 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione is Cc1cccc(C(C)(C)n2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione?
The InChIKey is SSFYQSXDBLEOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-7-6-8-13(11-12)18(2,3)20-17(22)15-10-5-4-9-14(15)16(21)19-20/h4-11H,1-3H3,(H,19,21).
What are the key properties of 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione?
3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione has a molecular weight of 294.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)propan-2-yl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 134120181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).