acetic acid;1,2-benzoxazole

C9H9NO3 — CID 22229327

IUPACacetic acid;1,2-benzoxazole
SMILESCC(=O)O.c1ccc2oncc2c1
InChIInChI=1S/C7H5NO.C2H4O2/c1-2-4-7-6(3-1)5-8-9-7;1-2(3)4/h1-5H;1H3,(H,3,4)
InChIKeyDODXVGQZQIEBHX-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.92
Rot. Bonds

About acetic acid;1,2-benzoxazole

acetic acid;1,2-benzoxazole (PubChem CID 22229327) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is acetic acid;1,2-benzoxazole.

Molecular Properties

Compound Nameacetic acid;1,2-benzoxazole
PubChem CID22229327
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Nameacetic acid;1,2-benzoxazole
SMILESCC(=O)O.c1ccc2oncc2c1
InChIInChI=1S/C7H5NO.C2H4O2/c1-2-4-7-6(3-1)5-8-9-7;1-2(3)4/h1-5H;1H3,(H,3,4)
InChIKeyDODXVGQZQIEBHX-UHFFFAOYSA-N
XLogP1.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,2-benzoxazole?
The IUPAC name of acetic acid;1,2-benzoxazole (CID 22229327) is acetic acid;1,2-benzoxazole.
What is the SMILES notation for acetic acid;1,2-benzoxazole?
The canonical SMILES for acetic acid;1,2-benzoxazole is CC(=O)O.c1ccc2oncc2c1.
What is the InChIKey of acetic acid;1,2-benzoxazole?
The InChIKey is DODXVGQZQIEBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C2H4O2/c1-2-4-7-6(3-1)5-8-9-7;1-2(3)4/h1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;1,2-benzoxazole?
acetic acid;1,2-benzoxazole has a molecular weight of 179.17 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,2-benzoxazole is sourced from PubChem (CID 22229327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).