2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid

C13H14N2O5 — CID 82157911

IUPAC2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid
SMILESCCC1Nc2cc3c(cc2N(CC(=O)O)C1=O)OCO3
InChIInChI=1S/C13H14N2O5/c1-2-7-13(18)15(5-12(16)17)9-4-11-10(19-6-20-11)3-8(9)14-7/h3-4,7,14H,2,5-6H2,1H3,(H,16,17)
InChIKeyCLXOGWRLCOIBIK-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.04
Rot. Bonds3

About 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid

2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid (PubChem CID 82157911) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid
PubChem CID82157911
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid
SMILESCCC1Nc2cc3c(cc2N(CC(=O)O)C1=O)OCO3
InChIInChI=1S/C13H14N2O5/c1-2-7-13(18)15(5-12(16)17)9-4-11-10(19-6-20-11)3-8(9)14-7/h3-4,7,14H,2,5-6H2,1H3,(H,16,17)
InChIKeyCLXOGWRLCOIBIK-UHFFFAOYSA-N
XLogP1.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-5-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157916
5-[2-(dimethylamino)ethyl]-7-ethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157933
8-ethyl-6-(2-methylprop-2-enyl)-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]quinoxalin-7-one
CID 82157756
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile
CID 82157921
2-(3-ethyl-6,7-dimethyl-2-oxo-3,4-dihydroquinoxalin-1-yl)-N-propylacetamide
CID 82157244
2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid
CID 82157885
7-methyl-5-prop-2-enyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157863
5-[2-(dimethylamino)ethyl]-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157951
2-(3,6,7-trimethyl-2-oxo-3,4-dihydroquinoxalin-1-yl)acetic acid
CID 82157268
3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid
CID 94765802
3-ethyl-6,7-dimethyl-1-(2-methylpropyl)-3,4-dihydroquinoxalin-2-one
CID 82157237
5-methyl-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157944

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid?
The IUPAC name of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid (CID 82157911) is 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid.
What is the SMILES notation for 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid?
The canonical SMILES for 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid is CCC1Nc2cc3c(cc2N(CC(=O)O)C1=O)OCO3.
What is the InChIKey of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid?
The InChIKey is CLXOGWRLCOIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-7-13(18)15(5-12(16)17)9-4-11-10(19-6-20-11)3-8(9)14-7/h3-4,7,14H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid?
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid has a molecular weight of 278.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid is sourced from PubChem (CID 82157911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).