4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C13H20N2O — CID 123563928

IUPAC4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC1=CC(CN2CCOC3CNCC32)=CCC1
InChIInChI=1S/C13H20N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h2,4-5,12-14H,1,3,6-10H2
InChIKeyBKGIHHSZEHLRBT-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.94
Rot. Bonds2

About 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 123563928) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID123563928
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC1=CC(CN2CCOC3CNCC32)=CCC1
InChIInChI=1S/C13H20N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h2,4-5,12-14H,1,3,6-10H2
InChIKeyBKGIHHSZEHLRBT-UHFFFAOYSA-N
XLogP0.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 123563928) is 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is C1=CC(CN2CCOC3CNCC32)=CCC1.
What is the InChIKey of 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is BKGIHHSZEHLRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h2,4-5,12-14H,1,3,6-10H2.
What are the key properties of 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 220.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,5-dien-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 123563928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).