6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine

C11H17NO — CID 142511681

IUPAC6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine
SMILESC=CC1=C(C=C)OC(C)(C)CNC1
InChIInChI=1S/C11H17NO/c1-5-9-7-12-8-11(3,4)13-10(9)6-2/h5-6,12H,1-2,7-8H2,3-4H3
InChIKeyPNRKDKFGXKNRRK-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds2

About 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine

6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine (PubChem CID 142511681) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine.

Molecular Properties

Compound Name6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine
PubChem CID142511681
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine
SMILESC=CC1=C(C=C)OC(C)(C)CNC1
InChIInChI=1S/C11H17NO/c1-5-9-7-12-8-11(3,4)13-10(9)6-2/h5-6,12H,1-2,7-8H2,3-4H3
InChIKeyPNRKDKFGXKNRRK-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
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)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine?
The IUPAC name of 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine (CID 142511681) is 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine.
What is the SMILES notation for 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine?
The canonical SMILES for 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine is C=CC1=C(C=C)OC(C)(C)CNC1.
What is the InChIKey of 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine?
The InChIKey is PNRKDKFGXKNRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-9-7-12-8-11(3,4)13-10(9)6-2/h5-6,12H,1-2,7-8H2,3-4H3.
What are the key properties of 6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine?
6,7-bis(ethenyl)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine has a molecular weight of 179.26 g/mol, XLogP of 2.01, 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)-2,2-dimethyl-4,5-dihydro-3H-1,4-oxazepine is sourced from PubChem (CID 142511681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).