5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium

C8H6ClNO2 — CID 5251009

IUPAC5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium
SMILESCc1c2cc(Cl)ccc2o[n+]1[O-]
InChIInChI=1S/C8H6ClNO2/c1-5-7-4-6(9)2-3-8(7)12-10(5)11/h2-4H,1H3
InChIKeyPTWRGAMHJZDLHQ-UHFFFAOYSA-N
MW183.59 g/mol
LogP2.03
Rot. Bonds

About 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium

5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium (PubChem CID 5251009) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium
PubChem CID5251009
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium
SMILESCc1c2cc(Cl)ccc2o[n+]1[O-]
InChIInChI=1S/C8H6ClNO2/c1-5-7-4-6(9)2-3-8(7)12-10(5)11/h2-4H,1H3
InChIKeyPTWRGAMHJZDLHQ-UHFFFAOYSA-N
XLogP2.03
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium?
The IUPAC name of 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium (CID 5251009) is 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium.
What is the SMILES notation for 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium?
The canonical SMILES for 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium is Cc1c2cc(Cl)ccc2o[n+]1[O-].
What is the InChIKey of 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium?
The InChIKey is PTWRGAMHJZDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c1-5-7-4-6(9)2-3-8(7)12-10(5)11/h2-4H,1H3.
What are the key properties of 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium?
5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium has a molecular weight of 183.59 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-oxido-1,2-benzoxazol-2-ium is sourced from PubChem (CID 5251009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).