ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone

C15H25NO — CID 145342041

IUPACethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone
SMILESC=CC1=C(/C=C\C)CCN(C(C)=O)CC1.CC
InChIInChI=1S/C13H19NO.C2H6/c1-4-6-13-8-10-14(11(3)15)9-7-12(13)5-2;1-2/h4-6H,2,7-10H2,1,3H3;1-2H3/b6-4-;
InChIKeyPCENRMFOMPTMEJ-YHSAGPEESA-N
MW235.37 g/mol
LogP3.71
Rot. Bonds2

About ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone

ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone (PubChem CID 145342041) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone
PubChem CID145342041
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Nameethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone
SMILESC=CC1=C(/C=C\C)CCN(C(C)=O)CC1.CC
InChIInChI=1S/C13H19NO.C2H6/c1-4-6-13-8-10-14(11(3)15)9-7-12(13)5-2;1-2/h4-6H,2,7-10H2,1,3H3;1-2H3/b6-4-;
InChIKeyPCENRMFOMPTMEJ-YHSAGPEESA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone with MolForge

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Related Compounds

tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444
1-acetylpiperidin-4-one;ethane
CID 91328133
6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid
CID 142974775
ethane;3-ethenyl-1-methyl-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole
CID 143141932
1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121184138
1,2-bis[(Z)-prop-1-enyl]cyclohexene;ethane
CID 144583134
(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide
CID 129227815
4,5-bis(ethenyl)-1-methyl-3,6-dihydro-2H-pyridine;ethane
CID 145316380
ethane;1,2,4-tris(ethenyl)-3-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 142480313
3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-ol
CID 143180864
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)ethanone;ethane
CID 177140878
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone?
The IUPAC name of ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone (CID 145342041) is ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone?
The canonical SMILES for ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone is C=CC1=C(/C=C\C)CCN(C(C)=O)CC1.CC.
What is the InChIKey of ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone?
The InChIKey is PCENRMFOMPTMEJ-YHSAGPEESA-N. The full InChI is InChI=1S/C13H19NO.C2H6/c1-4-6-13-8-10-14(11(3)15)9-7-12(13)5-2;1-2/h4-6H,2,7-10H2,1,3H3;1-2H3/b6-4-;.
What are the key properties of ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone?
ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone has a molecular weight of 235.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3,6,7-tetrahydroazepin-1-yl]ethanone is sourced from PubChem (CID 145342041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).