4-tert-butyl-8-chloro-2H-phthalazin-1-one

C12H13ClN2O — CID 59485478

IUPAC4-tert-butyl-8-chloro-2H-phthalazin-1-one
SMILESCC(C)(C)c1n[nH]c(=O)c2c(Cl)cccc12
InChIInChI=1S/C12H13ClN2O/c1-12(2,3)10-7-5-4-6-8(13)9(7)11(16)15-14-10/h4-6H,1-3H3,(H,15,16)
InChIKeyQUFJUICHJOQWSD-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.87
Rot. Bonds

About 4-tert-butyl-8-chloro-2H-phthalazin-1-one

4-tert-butyl-8-chloro-2H-phthalazin-1-one (PubChem CID 59485478) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-tert-butyl-8-chloro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-tert-butyl-8-chloro-2H-phthalazin-1-one
PubChem CID59485478
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-tert-butyl-8-chloro-2H-phthalazin-1-one
SMILESCC(C)(C)c1n[nH]c(=O)c2c(Cl)cccc12
InChIInChI=1S/C12H13ClN2O/c1-12(2,3)10-7-5-4-6-8(13)9(7)11(16)15-14-10/h4-6H,1-3H3,(H,15,16)
InChIKeyQUFJUICHJOQWSD-UHFFFAOYSA-N
XLogP2.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-chloro-2H-phthalazin-1-one?
The IUPAC name of 4-tert-butyl-8-chloro-2H-phthalazin-1-one (CID 59485478) is 4-tert-butyl-8-chloro-2H-phthalazin-1-one.
What is the SMILES notation for 4-tert-butyl-8-chloro-2H-phthalazin-1-one?
The canonical SMILES for 4-tert-butyl-8-chloro-2H-phthalazin-1-one is CC(C)(C)c1n[nH]c(=O)c2c(Cl)cccc12.
What is the InChIKey of 4-tert-butyl-8-chloro-2H-phthalazin-1-one?
The InChIKey is QUFJUICHJOQWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-12(2,3)10-7-5-4-6-8(13)9(7)11(16)15-14-10/h4-6H,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-8-chloro-2H-phthalazin-1-one?
4-tert-butyl-8-chloro-2H-phthalazin-1-one has a molecular weight of 236.70 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-chloro-2H-phthalazin-1-one is sourced from PubChem (CID 59485478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).