3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine

C8H13NO — CID 173110178

IUPAC3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine
SMILESC1=C2NCCOC2CCC1
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)9-5-6-10-8/h3,8-9H,1-2,4-6H2
InChIKeyQIRGGOMCQOIJQU-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.04
Rot. Bonds

About 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine

3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine (PubChem CID 173110178) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine
PubChem CID173110178
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine
SMILESC1=C2NCCOC2CCC1
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)9-5-6-10-8/h3,8-9H,1-2,4-6H2
InChIKeyQIRGGOMCQOIJQU-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine (CID 173110178) is 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine is C1=C2NCCOC2CCC1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine?
The InChIKey is QIRGGOMCQOIJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-4-8-7(3-1)9-5-6-10-8/h3,8-9H,1-2,4-6H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine?
3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine has a molecular weight of 139.20 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 173110178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).