2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid

C16H22N2O5 — CID 94765086

IUPAC2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid
SMILESCOc1cc2c(cc1OC)N(C(C)(C)C(=O)O)C(=O)C(C)(C)N2
InChIInChI=1S/C16H22N2O5/c1-15(2)13(19)18(16(3,4)14(20)21)10-8-12(23-6)11(22-5)7-9(10)17-15/h7-8,17H,1-6H3,(H,20,21)
InChIKeyMFJWDNYRKQRVDA-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.10
Rot. Bonds4

About 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid

2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid (PubChem CID 94765086) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid
PubChem CID94765086
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid
SMILESCOc1cc2c(cc1OC)N(C(C)(C)C(=O)O)C(=O)C(C)(C)N2
InChIInChI=1S/C16H22N2O5/c1-15(2)13(19)18(16(3,4)14(20)21)10-8-12(23-6)11(22-5)7-9(10)17-15/h7-8,17H,1-6H3,(H,20,21)
InChIKeyMFJWDNYRKQRVDA-UHFFFAOYSA-N
XLogP2.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid (CID 94765086) is 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid is COc1cc2c(cc1OC)N(C(C)(C)C(=O)O)C(=O)C(C)(C)N2.
What is the InChIKey of 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid?
The InChIKey is MFJWDNYRKQRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-15(2)13(19)18(16(3,4)14(20)21)10-8-12(23-6)11(22-5)7-9(10)17-15/h7-8,17H,1-6H3,(H,20,21).
What are the key properties of 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid?
2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 94765086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).