4,7-dihydro-1,3-benzoxazole

C7H7NO — CID 91035472

IUPAC4,7-dihydro-1,3-benzoxazole
SMILESC1=CCc2ocnc2C1
InChIInChI=1S/C7H7NO/c1-2-4-7-6(3-1)8-5-9-7/h1-2,5H,3-4H2
InChIKeyREULQGZVFIPLOL-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.33
Rot. Bonds

About 4,7-dihydro-1,3-benzoxazole

4,7-dihydro-1,3-benzoxazole (PubChem CID 91035472) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 4,7-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name4,7-dihydro-1,3-benzoxazole
PubChem CID91035472
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name4,7-dihydro-1,3-benzoxazole
SMILESC1=CCc2ocnc2C1
InChIInChI=1S/C7H7NO/c1-2-4-7-6(3-1)8-5-9-7/h1-2,5H,3-4H2
InChIKeyREULQGZVFIPLOL-UHFFFAOYSA-N
XLogP1.33
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,7-dihydro-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydro-1,3-benzoxazole?
The IUPAC name of 4,7-dihydro-1,3-benzoxazole (CID 91035472) is 4,7-dihydro-1,3-benzoxazole.
What is the SMILES notation for 4,7-dihydro-1,3-benzoxazole?
The canonical SMILES for 4,7-dihydro-1,3-benzoxazole is C1=CCc2ocnc2C1.
What is the InChIKey of 4,7-dihydro-1,3-benzoxazole?
The InChIKey is REULQGZVFIPLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-2-4-7-6(3-1)8-5-9-7/h1-2,5H,3-4H2.
What are the key properties of 4,7-dihydro-1,3-benzoxazole?
4,7-dihydro-1,3-benzoxazole has a molecular weight of 121.14 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydro-1,3-benzoxazole is sourced from PubChem (CID 91035472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).