3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione

C17H16N2O2 — CID 21106573

IUPAC3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione
SMILESCC(C)c1ccc(-n2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H16N2O2/c1-11(2)12-7-9-13(10-8-12)19-17(21)15-6-4-3-5-14(15)16(20)18-19/h3-11H,1-2H3,(H,18,20)
InChIKeyNURQIUMAUZGLCQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.80
Rot. Bonds2

About 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione

3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione (PubChem CID 21106573) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione
PubChem CID21106573
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione
SMILESCC(C)c1ccc(-n2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H16N2O2/c1-11(2)12-7-9-13(10-8-12)19-17(21)15-6-4-3-5-14(15)16(20)18-19/h3-11H,1-2H3,(H,18,20)
InChIKeyNURQIUMAUZGLCQ-UHFFFAOYSA-N
XLogP2.80
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione (CID 21106573) is 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione is CC(C)c1ccc(-n2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione?
The InChIKey is NURQIUMAUZGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(2)12-7-9-13(10-8-12)19-17(21)15-6-4-3-5-14(15)16(20)18-19/h3-11H,1-2H3,(H,18,20).
What are the key properties of 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione?
3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione has a molecular weight of 280.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione is sourced from PubChem (CID 21106573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).