1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride

C16H14ClN2O3+ — CID 168719872

IUPAC1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride
SMILESCl.O=C(C[n+]1ccnc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C16H12N2O3.ClH/c19-14-6-5-11(9-15(14)20)16(21)10-18-8-7-17-12-3-1-2-4-13(12)18;/h1-9,17H,10H2;1H/p+1
InChIKeyGSWRSFMMLDGPJF-UHFFFAOYSA-O
MW317.75 g/mol
LogP2.24
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride (PubChem CID 168719872) has the molecular formula C16H14ClN2O3+ and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride
PubChem CID168719872
Molecular FormulaC16H14ClN2O3+
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride
SMILESCl.O=C(C[n+]1ccnc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C16H12N2O3.ClH/c19-14-6-5-11(9-15(14)20)16(21)10-18-8-7-17-12-3-1-2-4-13(12)18;/h1-9,17H,10H2;1H/p+1
InChIKeyGSWRSFMMLDGPJF-UHFFFAOYSA-O
XLogP2.24
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride (CID 168719872) is 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride is Cl.O=C(C[n+]1ccnc2ccccc21)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride?
The InChIKey is GSWRSFMMLDGPJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N2O3.ClH/c19-14-6-5-11(9-15(14)20)16(21)10-18-8-7-17-12-3-1-2-4-13(12)18;/h1-9,17H,10H2;1H/p+1.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride has a molecular weight of 317.75 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride is sourced from PubChem (CID 168719872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).