2-methylidene-1,3-benzoxazol-1-ium

C8H6NO+ — CID 58321825

IUPAC2-methylidene-1,3-benzoxazol-1-ium
SMILESC=C1N=c2ccccc2=[O+]1
InChIInChI=1S/C8H6NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H2/q+1
InChIKeyUYMVCCZRGHJDMY-UHFFFAOYSA-N
MW132.14 g/mol
LogP0.41
Rot. Bonds

About 2-methylidene-1,3-benzoxazol-1-ium

2-methylidene-1,3-benzoxazol-1-ium (PubChem CID 58321825) has the molecular formula C8H6NO+ and a molecular weight of 132.14 g/mol. Its IUPAC name is 2-methylidene-1,3-benzoxazol-1-ium.

Molecular Properties

Compound Name2-methylidene-1,3-benzoxazol-1-ium
PubChem CID58321825
Molecular FormulaC8H6NO+
Molecular Weight132.14 g/mol
Exact Mass132.04
IUPAC Name2-methylidene-1,3-benzoxazol-1-ium
SMILESC=C1N=c2ccccc2=[O+]1
InChIInChI=1S/C8H6NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H2/q+1
InChIKeyUYMVCCZRGHJDMY-UHFFFAOYSA-N
XLogP0.41
TPSA23.66 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1,3-benzoxazol-1-ium?
The IUPAC name of 2-methylidene-1,3-benzoxazol-1-ium (CID 58321825) is 2-methylidene-1,3-benzoxazol-1-ium.
What is the SMILES notation for 2-methylidene-1,3-benzoxazol-1-ium?
The canonical SMILES for 2-methylidene-1,3-benzoxazol-1-ium is C=C1N=c2ccccc2=[O+]1.
What is the InChIKey of 2-methylidene-1,3-benzoxazol-1-ium?
The InChIKey is UYMVCCZRGHJDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H2/q+1.
What are the key properties of 2-methylidene-1,3-benzoxazol-1-ium?
2-methylidene-1,3-benzoxazol-1-ium has a molecular weight of 132.14 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1,3-benzoxazol-1-ium is sourced from PubChem (CID 58321825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).