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

C7H11NO — CID 19962200

IUPAC2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole
SMILESC1=CC2OCNC2CC1
InChIInChI=1S/C7H11NO/c1-2-4-7-6(3-1)8-5-9-7/h2,4,6-8H,1,3,5H2
InChIKeyNIVXBNXUVLIZQY-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.65
Rot. Bonds

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

2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole (PubChem CID 19962200) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole
PubChem CID19962200
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole
SMILESC1=CC2OCNC2CC1
InChIInChI=1S/C7H11NO/c1-2-4-7-6(3-1)8-5-9-7/h2,4,6-8H,1,3,5H2
InChIKeyNIVXBNXUVLIZQY-UHFFFAOYSA-N
XLogP0.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole (CID 19962200) is 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole is C1=CC2OCNC2CC1.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole?
The InChIKey is NIVXBNXUVLIZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-4-7-6(3-1)8-5-9-7/h2,4,6-8H,1,3,5H2.
What are the key properties of 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole?
2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole has a molecular weight of 125.17 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 19962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).