(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone

C21H15N2O3+ — CID 126419138

IUPAC(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)[n+](=O)c2ccccc2n1O
InChIInChI=1S/C21H15N2O3/c24-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)22(25)17-13-7-8-14-18(17)23(20)26/h1-14,26H/q+1
InChIKeyFOKDSLAOSSTIGR-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.69
Rot. Bonds3

About (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone

(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone (PubChem CID 126419138) has the molecular formula C21H15N2O3+ and a molecular weight of 343.36 g/mol. Its IUPAC name is (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
PubChem CID126419138
Molecular FormulaC21H15N2O3+
Molecular Weight343.36 g/mol
Exact Mass343.11
IUPAC Name(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)[n+](=O)c2ccccc2n1O
InChIInChI=1S/C21H15N2O3/c24-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)22(25)17-13-7-8-14-18(17)23(20)26/h1-14,26H/q+1
InChIKeyFOKDSLAOSSTIGR-UHFFFAOYSA-N
XLogP3.69
TPSA65.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
The IUPAC name of (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone (CID 126419138) is (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone.
What is the SMILES notation for (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
The canonical SMILES for (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone is O=C(c1ccccc1)c1c(-c2ccccc2)[n+](=O)c2ccccc2n1O.
What is the InChIKey of (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
The InChIKey is FOKDSLAOSSTIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O3/c24-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)22(25)17-13-7-8-14-18(17)23(20)26/h1-14,26H/q+1.
What are the key properties of (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone?
(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone has a molecular weight of 343.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone is sourced from PubChem (CID 126419138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).