4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine

C8H13NO — CID 90696139

IUPAC4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine
SMILESC1=NCOC2CCCCC12
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-9-6-10-8/h5,7-8H,1-4,6H2
InChIKeyUCBGTDSVSVJSSJ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.60
Rot. Bonds

About 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine

4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine (PubChem CID 90696139) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine
PubChem CID90696139
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine
SMILESC1=NCOC2CCCCC12
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-9-6-10-8/h5,7-8H,1-4,6H2
InChIKeyUCBGTDSVSVJSSJ-UHFFFAOYSA-N
XLogP1.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine?
The IUPAC name of 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine (CID 90696139) is 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine.
What is the SMILES notation for 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine?
The canonical SMILES for 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine is C1=NCOC2CCCCC12.
What is the InChIKey of 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine?
The InChIKey is UCBGTDSVSVJSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-9-6-10-8/h5,7-8H,1-4,6H2.
What are the key properties of 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine?
4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine has a molecular weight of 139.20 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,7,8,8a-hexahydro-2H-1,3-benzoxazine is sourced from PubChem (CID 90696139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).