2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine

C12H19NO — CID 155052616

IUPAC2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine
SMILESC=CC1=C(/C=C\CC)OCCCN1C
InChIInChI=1S/C12H19NO/c1-4-6-8-12-11(5-2)13(3)9-7-10-14-12/h5-6,8H,2,4,7,9-10H2,1,3H3/b8-6-
InChIKeyXJPRSMIHULLXSK-VURMDHGXSA-N
MW193.29 g/mol
LogP2.70
Rot. Bonds3

About 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine

2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine (PubChem CID 155052616) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine
PubChem CID155052616
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine
SMILESC=CC1=C(/C=C\CC)OCCCN1C
InChIInChI=1S/C12H19NO/c1-4-6-8-12-11(5-2)13(3)9-7-10-14-12/h5-6,8H,2,4,7,9-10H2,1,3H3/b8-6-
InChIKeyXJPRSMIHULLXSK-VURMDHGXSA-N
XLogP2.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine?
The IUPAC name of 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine (CID 155052616) is 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine.
What is the SMILES notation for 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine?
The canonical SMILES for 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine is C=CC1=C(/C=C\CC)OCCCN1C.
What is the InChIKey of 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine?
The InChIKey is XJPRSMIHULLXSK-VURMDHGXSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-8-12-11(5-2)13(3)9-7-10-14-12/h5-6,8H,2,4,7,9-10H2,1,3H3/b8-6-.
What are the key properties of 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine?
2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine has a molecular weight of 193.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]-3-ethenyl-4-methyl-6,7-dihydro-5H-1,4-oxazepine is sourced from PubChem (CID 155052616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).