3a,4,7,7a-tetrahydro-1,3-benzoxazole

C7H9NO — CID 173072353

IUPAC3a,4,7,7a-tetrahydro-1,3-benzoxazole
SMILESC1=CCC2OC=NC2C1
InChIInChI=1S/C7H9NO/c1-2-4-7-6(3-1)8-5-9-7/h1-2,5-7H,3-4H2
InChIKeyIAZYXJFKBVGQEX-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.13
Rot. Bonds

About 3a,4,7,7a-tetrahydro-1,3-benzoxazole

3a,4,7,7a-tetrahydro-1,3-benzoxazole (PubChem CID 173072353) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydro-1,3-benzoxazole
PubChem CID173072353
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3a,4,7,7a-tetrahydro-1,3-benzoxazole
SMILESC1=CCC2OC=NC2C1
InChIInChI=1S/C7H9NO/c1-2-4-7-6(3-1)8-5-9-7/h1-2,5-7H,3-4H2
InChIKeyIAZYXJFKBVGQEX-UHFFFAOYSA-N
XLogP1.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydro-1,3-benzoxazole?
The IUPAC name of 3a,4,7,7a-tetrahydro-1,3-benzoxazole (CID 173072353) is 3a,4,7,7a-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 3a,4,7,7a-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 3a,4,7,7a-tetrahydro-1,3-benzoxazole is C1=CCC2OC=NC2C1.
What is the InChIKey of 3a,4,7,7a-tetrahydro-1,3-benzoxazole?
The InChIKey is IAZYXJFKBVGQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-4-7-6(3-1)8-5-9-7/h1-2,5-7H,3-4H2.
What are the key properties of 3a,4,7,7a-tetrahydro-1,3-benzoxazole?
3a,4,7,7a-tetrahydro-1,3-benzoxazole has a molecular weight of 123.15 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 173072353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).