3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione

C13H15ClN2O3 — CID 118460299

IUPAC3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione
SMILESCc1cc2c(=O)n(C(C)(C)C)[nH]c(=O)c2c(Cl)c1O
InChIInChI=1S/C13H15ClN2O3/c1-6-5-7-8(9(14)10(6)17)11(18)15-16(12(7)19)13(2,3)4/h5,17H,1-4H3,(H,15,18)
InChIKeyMSFXWYXZKZMDOO-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.11
Rot. Bonds

About 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione

3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione (PubChem CID 118460299) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione
PubChem CID118460299
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione
SMILESCc1cc2c(=O)n(C(C)(C)C)[nH]c(=O)c2c(Cl)c1O
InChIInChI=1S/C13H15ClN2O3/c1-6-5-7-8(9(14)10(6)17)11(18)15-16(12(7)19)13(2,3)4/h5,17H,1-4H3,(H,15,18)
InChIKeyMSFXWYXZKZMDOO-UHFFFAOYSA-N
XLogP2.11
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione?
The IUPAC name of 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione (CID 118460299) is 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione is Cc1cc2c(=O)n(C(C)(C)C)[nH]c(=O)c2c(Cl)c1O.
What is the InChIKey of 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione?
The InChIKey is MSFXWYXZKZMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-6-5-7-8(9(14)10(6)17)11(18)15-16(12(7)19)13(2,3)4/h5,17H,1-4H3,(H,15,18).
What are the key properties of 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione?
3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione has a molecular weight of 282.73 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-chloro-7-hydroxy-6-methyl-2H-phthalazine-1,4-dione is sourced from PubChem (CID 118460299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).