2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid

C11H7BrF2N2O3 — CID 162363727

IUPAC2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c2cc(Br)ccc2c1=O
InChIInChI=1S/C11H7BrF2N2O3/c12-5-1-2-6-7(3-5)9(10(13)14)15-16(11(6)19)4-8(17)18/h1-3,10H,4H2,(H,17,18)
InChIKeyMFOYJKJCCSXIPK-UHFFFAOYSA-N
MW333.09 g/mol
LogP2.18
Rot. Bonds3

About 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid

2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid (PubChem CID 162363727) has the molecular formula C11H7BrF2N2O3 and a molecular weight of 333.09 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid
PubChem CID162363727
Molecular FormulaC11H7BrF2N2O3
Molecular Weight333.09 g/mol
Exact Mass331.96
IUPAC Name2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c2cc(Br)ccc2c1=O
InChIInChI=1S/C11H7BrF2N2O3/c12-5-1-2-6-7(3-5)9(10(13)14)15-16(11(6)19)4-8(17)18/h1-3,10H,4H2,(H,17,18)
InChIKeyMFOYJKJCCSXIPK-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid (CID 162363727) is 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid is O=C(O)Cn1nc(C(F)F)c2cc(Br)ccc2c1=O.
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is MFOYJKJCCSXIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2O3/c12-5-1-2-6-7(3-5)9(10(13)14)15-16(11(6)19)4-8(17)18/h1-3,10H,4H2,(H,17,18).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid?
2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 333.09 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 162363727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).