3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid

C13H18N2O2 — CID 82389702

IUPAC3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid
SMILESCN1CCN(C)c2c(CCC(=O)O)cccc21
InChIInChI=1S/C13H18N2O2/c1-14-8-9-15(2)13-10(6-7-12(16)17)4-3-5-11(13)14/h3-5H,6-9H2,1-2H3,(H,16,17)
InChIKeyXEBOXHVBXQBQDG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.59
Rot. Bonds3

About 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid

3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid (PubChem CID 82389702) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid
PubChem CID82389702
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid
SMILESCN1CCN(C)c2c(CCC(=O)O)cccc21
InChIInChI=1S/C13H18N2O2/c1-14-8-9-15(2)13-10(6-7-12(16)17)4-3-5-11(13)14/h3-5H,6-9H2,1-2H3,(H,16,17)
InChIKeyXEBOXHVBXQBQDG-UHFFFAOYSA-N
XLogP1.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propan-1-ol
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4-[2-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid?
The IUPAC name of 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid (CID 82389702) is 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid?
The canonical SMILES for 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid is CN1CCN(C)c2c(CCC(=O)O)cccc21.
What is the InChIKey of 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid?
The InChIKey is XEBOXHVBXQBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-8-9-15(2)13-10(6-7-12(16)17)4-3-5-11(13)14/h3-5H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid?
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)propanoic acid is sourced from PubChem (CID 82389702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).