methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate

C17H11N3O4 — CID 11544290

IUPACmethyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1
InChIInChI=1S/C17H11N3O4/c1-24-17(21)12-8-6-11(7-9-12)16-15(10-18)19(22)13-4-2-3-5-14(13)20(16)23/h2-9H,1H3
InChIKeyBCDGPCSDPINDJS-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.23
Rot. Bonds2

About methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate

methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate (PubChem CID 11544290) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
PubChem CID11544290
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Namemethyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1
InChIInChI=1S/C17H11N3O4/c1-24-17(21)12-8-6-11(7-9-12)16-15(10-18)19(22)13-4-2-3-5-14(13)20(16)23/h2-9H,1H3
InChIKeyBCDGPCSDPINDJS-UHFFFAOYSA-N
XLogP2.23
TPSA101.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
The IUPAC name of methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate (CID 11544290) is methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate is COC(=O)c1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1.
What is the InChIKey of methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
The InChIKey is BCDGPCSDPINDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c1-24-17(21)12-8-6-11(7-9-12)16-15(10-18)19(22)13-4-2-3-5-14(13)20(16)23/h2-9H,1H3.
What are the key properties of methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate has a molecular weight of 321.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate is sourced from PubChem (CID 11544290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).