3-tert-butyl-2H-phthalazine-1,4-dione

C12H14N2O2 — CID 1233995

IUPAC3-tert-butyl-2H-phthalazine-1,4-dione
SMILESCC(C)(C)n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C12H14N2O2/c1-12(2,3)14-11(16)9-7-5-4-6-8(9)10(15)13-14/h4-7H,1-3H3,(H,13,15)
InChIKeyCYWDKWPSINPRKB-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.44
Rot. Bonds

About 3-tert-butyl-2H-phthalazine-1,4-dione

3-tert-butyl-2H-phthalazine-1,4-dione (PubChem CID 1233995) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-tert-butyl-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-tert-butyl-2H-phthalazine-1,4-dione
PubChem CID1233995
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-tert-butyl-2H-phthalazine-1,4-dione
SMILESCC(C)(C)n1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C12H14N2O2/c1-12(2,3)14-11(16)9-7-5-4-6-8(9)10(15)13-14/h4-7H,1-3H3,(H,13,15)
InChIKeyCYWDKWPSINPRKB-UHFFFAOYSA-N
XLogP1.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-phthalazine-1,4-dione?
The IUPAC name of 3-tert-butyl-2H-phthalazine-1,4-dione (CID 1233995) is 3-tert-butyl-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-tert-butyl-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-tert-butyl-2H-phthalazine-1,4-dione is CC(C)(C)n1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-tert-butyl-2H-phthalazine-1,4-dione?
The InChIKey is CYWDKWPSINPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)14-11(16)9-7-5-4-6-8(9)10(15)13-14/h4-7H,1-3H3,(H,13,15).
What are the key properties of 3-tert-butyl-2H-phthalazine-1,4-dione?
3-tert-butyl-2H-phthalazine-1,4-dione has a molecular weight of 218.26 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-phthalazine-1,4-dione is sourced from PubChem (CID 1233995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).