3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C8H13NO2 — CID 11205892

IUPAC3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCOC1=NOC2CCCCC12
InChIInChI=1S/C8H13NO2/c1-10-8-6-4-2-3-5-7(6)11-9-8/h6-7H,2-5H2,1H3
InChIKeyGAOMUVWLCAPBRA-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.54
Rot. Bonds

About 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 11205892) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID11205892
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCOC1=NOC2CCCCC12
InChIInChI=1S/C8H13NO2/c1-10-8-6-4-2-3-5-7(6)11-9-8/h6-7H,2-5H2,1H3
InChIKeyGAOMUVWLCAPBRA-UHFFFAOYSA-N
XLogP1.54
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 11205892) is 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is COC1=NOC2CCCCC12.
What is the InChIKey of 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is GAOMUVWLCAPBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-10-8-6-4-2-3-5-7(6)11-9-8/h6-7H,2-5H2,1H3.
What are the key properties of 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 155.20 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 11205892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).