6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane

C13H23NO — CID 145134002

IUPAC6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane
SMILESC=CC1=C(C=C)C(C)NC(C)CO1.CC
InChIInChI=1S/C11H17NO.C2H6/c1-5-10-9(4)12-8(3)7-13-11(10)6-2;1-2/h5-6,8-9,12H,1-2,7H2,3-4H3;1-2H3
InChIKeyIVGGGJNTSXGXAM-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.04
Rot. Bonds2

About 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane

6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane (PubChem CID 145134002) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane.

Molecular Properties

Compound Name6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane
PubChem CID145134002
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane
SMILESC=CC1=C(C=C)C(C)NC(C)CO1.CC
InChIInChI=1S/C11H17NO.C2H6/c1-5-10-9(4)12-8(3)7-13-11(10)6-2;1-2/h5-6,8-9,12H,1-2,7H2,3-4H3;1-2H3
InChIKeyIVGGGJNTSXGXAM-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane?
The IUPAC name of 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane (CID 145134002) is 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane.
What is the SMILES notation for 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane?
The canonical SMILES for 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane is C=CC1=C(C=C)C(C)NC(C)CO1.CC.
What is the InChIKey of 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane?
The InChIKey is IVGGGJNTSXGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C2H6/c1-5-10-9(4)12-8(3)7-13-11(10)6-2;1-2/h5-6,8-9,12H,1-2,7H2,3-4H3;1-2H3.
What are the key properties of 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane?
6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane has a molecular weight of 209.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(ethenyl)-3,5-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine;ethane is sourced from PubChem (CID 145134002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).