(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine

C8H11NO — CID 155473163

IUPAC(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
SMILESC1=CC2NCCO[C@H]2C=C1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,7-9H,5-6H2/t7?,8-/m0/s1
InChIKeyVSIXJERGSJESOY-MQWKRIRWSA-N
MW137.18 g/mol
LogP0.47
Rot. Bonds

About (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine

(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine (PubChem CID 155473163) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
PubChem CID155473163
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
SMILESC1=CC2NCCO[C@H]2C=C1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,7-9H,5-6H2/t7?,8-/m0/s1
InChIKeyVSIXJERGSJESOY-MQWKRIRWSA-N
XLogP0.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine (CID 155473163) is (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine is C1=CC2NCCO[C@H]2C=C1.
What is the InChIKey of (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is VSIXJERGSJESOY-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,7-9H,5-6H2/t7?,8-/m0/s1.
What are the key properties of (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine?
(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 137.18 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 155473163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).