3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole

C8H9NO — CID 142381414

IUPAC3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole
SMILESC1=C2NCOC2=CC2CC12
InChIInChI=1S/C8H9NO/c1-5-2-7-8(3-6(1)5)10-4-9-7/h2-3,5-6,9H,1,4H2
InChIKeyJDMQCXVHDNKPCN-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.98
Rot. Bonds

About 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole

3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole (PubChem CID 142381414) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole.

Molecular Properties

Compound Name3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole
PubChem CID142381414
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole
SMILESC1=C2NCOC2=CC2CC12
InChIInChI=1S/C8H9NO/c1-5-2-7-8(3-6(1)5)10-4-9-7/h2-3,5-6,9H,1,4H2
InChIKeyJDMQCXVHDNKPCN-UHFFFAOYSA-N
XLogP0.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
The IUPAC name of 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole (CID 142381414) is 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole.
What is the SMILES notation for 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
The canonical SMILES for 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole is C1=C2NCOC2=CC2CC12.
What is the InChIKey of 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
The InChIKey is JDMQCXVHDNKPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-5-2-7-8(3-6(1)5)10-4-9-7/h2-3,5-6,9H,1,4H2.
What are the key properties of 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole has a molecular weight of 135.17 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole is sourced from PubChem (CID 142381414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).