1,7a-dihydro-2,1-benzoxazole

C7H7NO — CID 91416375

IUPAC1,7a-dihydro-2,1-benzoxazole
SMILESC1=CC2=CONC2C=C1
InChIInChI=1S/C7H7NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5,7-8H
InChIKeyNDANNCHMBXREIK-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.90
Rot. Bonds

About 1,7a-dihydro-2,1-benzoxazole

1,7a-dihydro-2,1-benzoxazole (PubChem CID 91416375) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 1,7a-dihydro-2,1-benzoxazole.

Molecular Properties

Compound Name1,7a-dihydro-2,1-benzoxazole
PubChem CID91416375
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name1,7a-dihydro-2,1-benzoxazole
SMILESC1=CC2=CONC2C=C1
InChIInChI=1S/C7H7NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5,7-8H
InChIKeyNDANNCHMBXREIK-UHFFFAOYSA-N
XLogP0.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7a-dihydro-2,1-benzoxazole?
The IUPAC name of 1,7a-dihydro-2,1-benzoxazole (CID 91416375) is 1,7a-dihydro-2,1-benzoxazole.
What is the SMILES notation for 1,7a-dihydro-2,1-benzoxazole?
The canonical SMILES for 1,7a-dihydro-2,1-benzoxazole is C1=CC2=CONC2C=C1.
What is the InChIKey of 1,7a-dihydro-2,1-benzoxazole?
The InChIKey is NDANNCHMBXREIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5,7-8H.
What are the key properties of 1,7a-dihydro-2,1-benzoxazole?
1,7a-dihydro-2,1-benzoxazole has a molecular weight of 121.14 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dihydro-2,1-benzoxazole is sourced from PubChem (CID 91416375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).