2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride

C11H11Cl2NO2 — CID 6603310

IUPAC2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride
SMILESCc1oc(-c2ccc(Cl)cc2)[n+]([O-])c1C.Cl
InChIInChI=1S/C11H10ClNO2.ClH/c1-7-8(2)15-11(13(7)14)9-3-5-10(12)6-4-9;/h3-6H,1-2H3;1H
InChIKeyNSVPILJKCNZLNA-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.27
Rot. Bonds1

About 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride

2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride (PubChem CID 6603310) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride
PubChem CID6603310
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride
SMILESCc1oc(-c2ccc(Cl)cc2)[n+]([O-])c1C.Cl
InChIInChI=1S/C11H10ClNO2.ClH/c1-7-8(2)15-11(13(7)14)9-3-5-10(12)6-4-9;/h3-6H,1-2H3;1H
InChIKeyNSVPILJKCNZLNA-UHFFFAOYSA-N
XLogP3.27
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride (CID 6603310) is 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride is Cc1oc(-c2ccc(Cl)cc2)[n+]([O-])c1C.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride?
The InChIKey is NSVPILJKCNZLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2.ClH/c1-7-8(2)15-11(13(7)14)9-3-5-10(12)6-4-9;/h3-6H,1-2H3;1H.
What are the key properties of 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride?
2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride has a molecular weight of 260.12 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,5-dimethyl-3-oxido-1,3-oxazol-3-ium;hydrochloride is sourced from PubChem (CID 6603310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).