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

C8H9NO — CID 163672161

IUPAC(4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole
SMILESC1=C2NCOC2=CC2C[C@H]12
InChIInChI=1S/C8H9NO/c1-5-2-7-8(3-6(1)5)10-4-9-7/h2-3,5-6,9H,1,4H2/t5-,6?/m1/s1
InChIKeyJDMQCXVHDNKPCN-LWOQYNTDSA-N
MW135.17 g/mol
LogP0.98
Rot. Bonds

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

(4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole (PubChem CID 163672161) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole.

Molecular Properties

Compound Name(4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole
PubChem CID163672161
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole
SMILESC1=C2NCOC2=CC2C[C@H]12
InChIInChI=1S/C8H9NO/c1-5-2-7-8(3-6(1)5)10-4-9-7/h2-3,5-6,9H,1,4H2/t5-,6?/m1/s1
InChIKeyJDMQCXVHDNKPCN-LWOQYNTDSA-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 (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
The IUPAC name of (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole (CID 163672161) is (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole.
What is the SMILES notation for (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
The canonical SMILES for (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole is C1=C2NCOC2=CC2C[C@H]12.
What is the InChIKey of (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
The InChIKey is JDMQCXVHDNKPCN-LWOQYNTDSA-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/t5-,6?/m1/s1.
What are the key properties of (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole?
(4aS)-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 (4aS)-3,4a,5,5a-tetrahydro-2H-cyclopropa[f][1,3]benzoxazole is sourced from PubChem (CID 163672161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).