3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid

C13H9BrO4 — CID 45487236

IUPAC3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid
SMILESO=C(O)CCC1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9BrO4/c14-11-9(5-6-10(15)16)12(17)7-3-1-2-4-8(7)13(11)18/h1-4H,5-6H2,(H,15,16)
InChIKeyPAXRXPDEPNCTHI-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.58
Rot. Bonds3

About 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid

3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid (PubChem CID 45487236) has the molecular formula C13H9BrO4 and a molecular weight of 309.11 g/mol. Its IUPAC name is 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid
PubChem CID45487236
Molecular FormulaC13H9BrO4
Molecular Weight309.11 g/mol
Exact Mass307.97
IUPAC Name3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid
SMILESO=C(O)CCC1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9BrO4/c14-11-9(5-6-10(15)16)12(17)7-3-1-2-4-8(7)13(11)18/h1-4H,5-6H2,(H,15,16)
InChIKeyPAXRXPDEPNCTHI-UHFFFAOYSA-N
XLogP2.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid (CID 45487236) is 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid is O=C(O)CCC1=C(Br)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid?
The InChIKey is PAXRXPDEPNCTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO4/c14-11-9(5-6-10(15)16)12(17)7-3-1-2-4-8(7)13(11)18/h1-4H,5-6H2,(H,15,16).
What are the key properties of 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid?
3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid has a molecular weight of 309.11 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,4-dioxonaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 45487236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).