3H-quinoxalin-4-ium-2-one chloride

C8H7ClN2O — CID 172771425

IUPAC3H-quinoxalin-4-ium-2-one chloride
SMILESO=C1C[NH+]=c2ccccc2=N1.[Cl-]
InChIInChI=1S/C8H6N2O.ClH/c11-8-5-9-6-3-1-2-4-7(6)10-8;/h1-4H,5H2;1H
InChIKeyMZSNAZGQFBJBEO-UHFFFAOYSA-N
MW182.61 g/mol
LogP-5.45
Rot. Bonds

About 3H-quinoxalin-4-ium-2-one chloride

3H-quinoxalin-4-ium-2-one chloride (PubChem CID 172771425) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 3H-quinoxalin-4-ium-2-one chloride.

Molecular Properties

Compound Name3H-quinoxalin-4-ium-2-one chloride
PubChem CID172771425
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name3H-quinoxalin-4-ium-2-one chloride
SMILESO=C1C[NH+]=c2ccccc2=N1.[Cl-]
InChIInChI=1S/C8H6N2O.ClH/c11-8-5-9-6-3-1-2-4-7(6)10-8;/h1-4H,5H2;1H
InChIKeyMZSNAZGQFBJBEO-UHFFFAOYSA-N
XLogP-5.45
TPSA43.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 5-5.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3H-quinoxalin-4-ium-2-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinoxalinedione
CID 11469229
Quinoxa-line-2,3-dione hydrochloride
CID 22073418
3-Oxochinoxalin
CID 57169914
2-Amino-3-quinoxalone
CID 72207653
5-Aminomethylquinoxaline-2,3-dione
CID 129714936
6-fluoro-3H-quinoxalin-2-one
CID 71773273
3H-quinoxalin-2-one;dihydrochloride
CID 160758576
3H-quinoxalin-2-one;hydrochloride
CID 171485667
3-(2-Aminoethenylidene)quinoxalin-2-one
CID 76038909
3-(aminomethyl)-3H-quinoxalin-2-one
CID 76851164
3-amino-6-methyl-3H-quinoxalin-2-one
CID 76851207
3-amino-3H-quinolin-2-one
CID 77620786

Frequently Asked Questions

What is the IUPAC name of 3H-quinoxalin-4-ium-2-one chloride?
The IUPAC name of 3H-quinoxalin-4-ium-2-one chloride (CID 172771425) is 3H-quinoxalin-4-ium-2-one chloride.
What is the SMILES notation for 3H-quinoxalin-4-ium-2-one chloride?
The canonical SMILES for 3H-quinoxalin-4-ium-2-one chloride is O=C1C[NH+]=c2ccccc2=N1.[Cl-].
What is the InChIKey of 3H-quinoxalin-4-ium-2-one chloride?
The InChIKey is MZSNAZGQFBJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.ClH/c11-8-5-9-6-3-1-2-4-7(6)10-8;/h1-4H,5H2;1H.
What are the key properties of 3H-quinoxalin-4-ium-2-one chloride?
3H-quinoxalin-4-ium-2-one chloride has a molecular weight of 182.61 g/mol, XLogP of -5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-quinoxalin-4-ium-2-one chloride is sourced from PubChem (CID 172771425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).