3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine

C8H13NO — CID 54002118

IUPAC3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine
SMILESC1=CC2OCNCC2CC1
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4,7-9H,1,3,5-6H2
InChIKeyKMIAIFKVLVMIIK-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.90
Rot. Bonds

About 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine

3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine (PubChem CID 54002118) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine
PubChem CID54002118
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine
SMILESC1=CC2OCNCC2CC1
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4,7-9H,1,3,5-6H2
InChIKeyKMIAIFKVLVMIIK-UHFFFAOYSA-N
XLogP0.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.90
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 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine?
The IUPAC name of 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine (CID 54002118) is 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine.
What is the SMILES notation for 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine?
The canonical SMILES for 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine is C1=CC2OCNCC2CC1.
What is the InChIKey of 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine?
The InChIKey is KMIAIFKVLVMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4,7-9H,1,3,5-6H2.
What are the key properties of 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine?
3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine has a molecular weight of 139.20 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 3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine is sourced from PubChem (CID 54002118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).