2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid

C10H16N2O3 — CID 3157163

IUPAC2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid
SMILESO=C(O)CC1NC2CCCCC2NC1=O
InChIInChI=1S/C10H16N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h6-8,11H,1-5H2,(H,12,15)(H,13,14)
InChIKeyJFDHXGDWYYXPNV-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.14
Rot. Bonds2

About 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid

2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid (PubChem CID 3157163) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid
PubChem CID3157163
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid
SMILESO=C(O)CC1NC2CCCCC2NC1=O
InChIInChI=1S/C10H16N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h6-8,11H,1-5H2,(H,12,15)(H,13,14)
InChIKeyJFDHXGDWYYXPNV-UHFFFAOYSA-N
XLogP-0.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid (CID 3157163) is 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid is O=C(O)CC1NC2CCCCC2NC1=O.
What is the InChIKey of 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid?
The InChIKey is JFDHXGDWYYXPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h6-8,11H,1-5H2,(H,12,15)(H,13,14).
What are the key properties of 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid?
2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid has a molecular weight of 212.25 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid is sourced from PubChem (CID 3157163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).