3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid

C11H11BrN2O3 — CID 79290535

IUPAC3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
SMILESO=C(O)CCC1Nc2cc(Br)ccc2NC1=O
InChIInChI=1S/C11H11BrN2O3/c12-6-1-2-7-9(5-6)13-8(11(17)14-7)3-4-10(15)16/h1-2,5,8,13H,3-4H2,(H,14,17)(H,15,16)
InChIKeyVKZMFASTHZAYEO-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.05
Rot. Bonds3

About 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid

3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid (PubChem CID 79290535) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
PubChem CID79290535
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
SMILESO=C(O)CCC1Nc2cc(Br)ccc2NC1=O
InChIInChI=1S/C11H11BrN2O3/c12-6-1-2-7-9(5-6)13-8(11(17)14-7)3-4-10(15)16/h1-2,5,8,13H,3-4H2,(H,14,17)(H,15,16)
InChIKeyVKZMFASTHZAYEO-UHFFFAOYSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid (CID 79290535) is 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid is O=C(O)CCC1Nc2cc(Br)ccc2NC1=O.
What is the InChIKey of 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid?
The InChIKey is VKZMFASTHZAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-6-1-2-7-9(5-6)13-8(11(17)14-7)3-4-10(15)16/h1-2,5,8,13H,3-4H2,(H,14,17)(H,15,16).
What are the key properties of 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid?
3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid has a molecular weight of 299.12 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid is sourced from PubChem (CID 79290535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).