6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)

C12H13N5O5 — CID 53439503

IUPAC—
SMILESCOc1cc2nc(C(=O)O)c(=O)n(C)c2cc1OC.[N-]=[N+]=N
InChIInChI=1S/C12H12N2O5.HN3/c1-14-7-5-9(19-3)8(18-2)4-6(7)13-10(11(14)15)12(16)17;1-3-2/h4-5H,1-3H3,(H,16,17);1H
InChIKeyFTDNLNJPLAUHCD-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.52
Rot. Bonds3

About 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)

6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1) (PubChem CID 53439503) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol.

Molecular Properties

Compound Name6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)
PubChem CID53439503
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name—
SMILESCOc1cc2nc(C(=O)O)c(=O)n(C)c2cc1OC.[N-]=[N+]=N
InChIInChI=1S/C12H12N2O5.HN3/c1-14-7-5-9(19-3)8(18-2)4-6(7)13-10(11(14)15)12(16)17;1-3-2/h4-5H,1-3H3,(H,16,17);1H
InChIKeyFTDNLNJPLAUHCD-UHFFFAOYSA-N
XLogP1.52
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)?
The IUPAC name of 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1) (CID 53439503) is not available.
What is the SMILES notation for 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)?
The canonical SMILES for 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1) is COc1cc2nc(C(=O)O)c(=O)n(C)c2cc1OC.[N-]=[N+]=N.
What is the InChIKey of 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)?
The InChIKey is FTDNLNJPLAUHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5.HN3/c1-14-7-5-9(19-3)8(18-2)4-6(7)13-10(11(14)15)12(16)17;1-3-2/h4-5H,1-3H3,(H,16,17);1H.
What are the key properties of 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1)?
6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1) has a molecular weight of 307.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid--triaza-1,2-dien-2-ium-1-ide (1/1) is sourced from PubChem (CID 53439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).