4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one

C12H6BrClN2OS — CID 80531959

IUPAC4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cc(Cl)c(Br)s2)c2ccccc12
InChIInChI=1S/C12H6BrClN2OS/c13-11-8(14)5-9(18-11)10-6-3-1-2-4-7(6)12(17)16-15-10/h1-5H,(H,16,17)
InChIKeyFVXZGAJPBLDLOA-UHFFFAOYSA-N
MW341.62 g/mol
LogP4.07
Rot. Bonds1

About 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one

4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one (PubChem CID 80531959) has the molecular formula C12H6BrClN2OS and a molecular weight of 341.62 g/mol. Its IUPAC name is 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one
PubChem CID80531959
Molecular FormulaC12H6BrClN2OS
Molecular Weight341.62 g/mol
Exact Mass339.91
IUPAC Name4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cc(Cl)c(Br)s2)c2ccccc12
InChIInChI=1S/C12H6BrClN2OS/c13-11-8(14)5-9(18-11)10-6-3-1-2-4-7(6)12(17)16-15-10/h1-5H,(H,16,17)
InChIKeyFVXZGAJPBLDLOA-UHFFFAOYSA-N
XLogP4.07
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one?
The IUPAC name of 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one (CID 80531959) is 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2cc(Cl)c(Br)s2)c2ccccc12.
What is the InChIKey of 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one?
The InChIKey is FVXZGAJPBLDLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN2OS/c13-11-8(14)5-9(18-11)10-6-3-1-2-4-7(6)12(17)16-15-10/h1-5H,(H,16,17).
What are the key properties of 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one?
4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one has a molecular weight of 341.62 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-chlorothiophen-2-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 80531959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).