3a,7a-dihydro-3H-1,3-benzoxazol-2-one

C7H7NO2 — CID 23016507

IUPAC3a,7a-dihydro-3H-1,3-benzoxazol-2-one
SMILESO=C1NC2C=CC=CC2O1
InChIInChI=1S/C7H7NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-6H,(H,8,9)
InChIKeyATTNBXYKQKMCNP-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.59
Rot. Bonds

About 3a,7a-dihydro-3H-1,3-benzoxazol-2-one

3a,7a-dihydro-3H-1,3-benzoxazol-2-one (PubChem CID 23016507) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 3a,7a-dihydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3a,7a-dihydro-3H-1,3-benzoxazol-2-one
PubChem CID23016507
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name3a,7a-dihydro-3H-1,3-benzoxazol-2-one
SMILESO=C1NC2C=CC=CC2O1
InChIInChI=1S/C7H7NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-6H,(H,8,9)
InChIKeyATTNBXYKQKMCNP-UHFFFAOYSA-N
XLogP0.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 3a,7a-dihydro-3H-1,3-benzoxazol-2-one (CID 23016507) is 3a,7a-dihydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 3a,7a-dihydro-3H-1,3-benzoxazol-2-one is O=C1NC2C=CC=CC2O1.
What is the InChIKey of 3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
The InChIKey is ATTNBXYKQKMCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-6H,(H,8,9).
What are the key properties of 3a,7a-dihydro-3H-1,3-benzoxazol-2-one?
3a,7a-dihydro-3H-1,3-benzoxazol-2-one has a molecular weight of 137.14 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 23016507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).