4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid

C12H11BrN2O3 — CID 14234843

IUPAC4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid
SMILESO=C(O)CCCn1ncc2cc(Br)ccc2c1=O
InChIInChI=1S/C12H11BrN2O3/c13-9-3-4-10-8(6-9)7-14-15(12(10)18)5-1-2-11(16)17/h3-4,6-7H,1-2,5H2,(H,16,17)
InChIKeyMBBCGYVAAOLNCI-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.02
Rot. Bonds4

About 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid

4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid (PubChem CID 14234843) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid
PubChem CID14234843
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid
SMILESO=C(O)CCCn1ncc2cc(Br)ccc2c1=O
InChIInChI=1S/C12H11BrN2O3/c13-9-3-4-10-8(6-9)7-14-15(12(10)18)5-1-2-11(16)17/h3-4,6-7H,1-2,5H2,(H,16,17)
InChIKeyMBBCGYVAAOLNCI-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid?
The IUPAC name of 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid (CID 14234843) is 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid?
The canonical SMILES for 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid is O=C(O)CCCn1ncc2cc(Br)ccc2c1=O.
What is the InChIKey of 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid?
The InChIKey is MBBCGYVAAOLNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-9-3-4-10-8(6-9)7-14-15(12(10)18)5-1-2-11(16)17/h3-4,6-7H,1-2,5H2,(H,16,17).
What are the key properties of 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid?
4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid has a molecular weight of 311.13 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid is sourced from PubChem (CID 14234843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).