2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid

C10H7BrN2O3 — CID 119091073

IUPAC2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid
SMILESO=C(O)C(Br)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C10H7BrN2O3/c11-7(10(15)16)8-5-3-1-2-4-6(5)9(14)13-12-8/h1-4,7H,(H,13,14)(H,15,16)
InChIKeyQUMBGIXTIVZCBN-UHFFFAOYSA-N
MW283.08 g/mol
LogP1.44
Rot. Bonds2

About 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid

2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid (PubChem CID 119091073) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid
PubChem CID119091073
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid
SMILESO=C(O)C(Br)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C10H7BrN2O3/c11-7(10(15)16)8-5-3-1-2-4-6(5)9(14)13-12-8/h1-4,7H,(H,13,14)(H,15,16)
InChIKeyQUMBGIXTIVZCBN-UHFFFAOYSA-N
XLogP1.44
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid?
The IUPAC name of 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid (CID 119091073) is 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid.
What is the SMILES notation for 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid?
The canonical SMILES for 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid is O=C(O)C(Br)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid?
The InChIKey is QUMBGIXTIVZCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c11-7(10(15)16)8-5-3-1-2-4-6(5)9(14)13-12-8/h1-4,7H,(H,13,14)(H,15,16).
What are the key properties of 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid?
2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid has a molecular weight of 283.08 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-oxo-3H-phthalazin-1-yl)acetic acid is sourced from PubChem (CID 119091073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).