3H-1,3-benzoxazol-2-one

C7H5NO2 — CID 6043

IUPAC3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccccc2o1
InChIInChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKeyASSKVPFEZFQQNQ-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.12
Rot. Bonds

About 3H-1,3-benzoxazol-2-one

3H-1,3-benzoxazol-2-one (PubChem CID 6043) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3H-1,3-benzoxazol-2-one
PubChem CID6043
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccccc2o1
InChIInChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKeyASSKVPFEZFQQNQ-UHFFFAOYSA-N
XLogP1.12
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzoxazol-2-one?
The IUPAC name of 3H-1,3-benzoxazol-2-one (CID 6043) is 3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3H-1,3-benzoxazol-2-one?
The canonical SMILES for 3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccccc2o1.
What is the InChIKey of 3H-1,3-benzoxazol-2-one?
The InChIKey is ASSKVPFEZFQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9).
What are the key properties of 3H-1,3-benzoxazol-2-one?
3H-1,3-benzoxazol-2-one has a molecular weight of 135.12 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 6043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).