1,2-benzoxazol-2-ium

C7H6NO+ — CID 22055096

IUPAC1,2-benzoxazol-2-ium
SMILESc1ccc2o[nH+]cc2c1
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H/p+1
InChIKeyKTZQTRPPVKQPFO-UHFFFAOYSA-O
MW120.13 g/mol
LogP1.25
Rot. Bonds

About 1,2-benzoxazol-2-ium

1,2-benzoxazol-2-ium (PubChem CID 22055096) has the molecular formula C7H6NO+ and a molecular weight of 120.13 g/mol. Its IUPAC name is 1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name1,2-benzoxazol-2-ium
PubChem CID22055096
Molecular FormulaC7H6NO+
Molecular Weight120.13 g/mol
Exact Mass120.04
IUPAC Name1,2-benzoxazol-2-ium
SMILESc1ccc2o[nH+]cc2c1
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H/p+1
InChIKeyKTZQTRPPVKQPFO-UHFFFAOYSA-O
XLogP1.25
TPSA27.28 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-2-ium?
The IUPAC name of 1,2-benzoxazol-2-ium (CID 22055096) is 1,2-benzoxazol-2-ium.
What is the SMILES notation for 1,2-benzoxazol-2-ium?
The canonical SMILES for 1,2-benzoxazol-2-ium is c1ccc2o[nH+]cc2c1.
What is the InChIKey of 1,2-benzoxazol-2-ium?
The InChIKey is KTZQTRPPVKQPFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H/p+1.
What are the key properties of 1,2-benzoxazol-2-ium?
1,2-benzoxazol-2-ium has a molecular weight of 120.13 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-2-ium is sourced from PubChem (CID 22055096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).