7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one

C13H13BrN2O2 — CID 167085408

IUPAC7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2CCOCC2)c2ccc(Br)cc12
InChIInChI=1S/C13H13BrN2O2/c14-9-1-2-10-11(7-9)13(17)16-15-12(10)8-3-5-18-6-4-8/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyKPJFWZPRRCMUGJ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.58
Rot. Bonds1

About 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one

7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one (PubChem CID 167085408) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one
PubChem CID167085408
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2CCOCC2)c2ccc(Br)cc12
InChIInChI=1S/C13H13BrN2O2/c14-9-1-2-10-11(7-9)13(17)16-15-12(10)8-3-5-18-6-4-8/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyKPJFWZPRRCMUGJ-UHFFFAOYSA-N
XLogP2.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one?
The IUPAC name of 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one (CID 167085408) is 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one.
What is the SMILES notation for 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one?
The canonical SMILES for 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one is O=c1[nH]nc(C2CCOCC2)c2ccc(Br)cc12.
What is the InChIKey of 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one?
The InChIKey is KPJFWZPRRCMUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-9-1-2-10-11(7-9)13(17)16-15-12(10)8-3-5-18-6-4-8/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one?
7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one has a molecular weight of 309.16 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(oxan-4-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 167085408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).