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

C8H13NO — CID 173109862

IUPAC2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine
SMILESC1=CCC2NCOCC2C1
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,7-9H,3-6H2
InChIKeySHSZRXRGQLNSGO-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.90
Rot. Bonds

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

2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine (PubChem CID 173109862) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine.

Molecular Properties

Compound Name2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine
PubChem CID173109862
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine
SMILESC1=CCC2NCOCC2C1
InChIInChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,7-9H,3-6H2
InChIKeySHSZRXRGQLNSGO-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'}

Analyze 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

3,4,4a,5,6,8a-hexahydro-2H-1,3-benzoxazine
CID 54002118
3,4,4a,5,8,8a-hexahydro-2H-1,3-benzoxazine
CID 173072402
1,4,4a,5,8,8a-Hexahydro-3,1-benzoxazine-2-thione
CID 13460085
(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
CID 13460086
(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
CID 13460087
(4aR,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one
CID 13460089
(4aS,8aR)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one
CID 13460090
N-(cyclohex-3-en-1-ylmethyl)oxan-4-amine
CID 43609615
(4aR,8aS)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazin-2-one
CID 101973361
(4aR,8aS)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
CID 101973362
(4aS,8aS)-1,4,4a,5,8,8a-hexahydro-3,1-benzoxazine-2-thione
CID 130891163

Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine?
The IUPAC name of 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine (CID 173109862) is 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine.
What is the SMILES notation for 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine?
The canonical SMILES for 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine is C1=CCC2NCOCC2C1.
What is the InChIKey of 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine?
The InChIKey is SHSZRXRGQLNSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,7-9H,3-6H2.
What are the key properties of 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine?
2,4,4a,5,8,8a-hexahydro-1H-3,1-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 2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazine is sourced from PubChem (CID 173109862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).