ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one

C15H24N2O — CID 145197942

IUPACethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one
SMILESC=C(C)/N=C/C(=C\C)C1=CC(=O)NCCC1.CC
InChIInChI=1S/C13H18N2O.C2H6/c1-4-11(9-15-10(2)3)12-6-5-7-14-13(16)8-12;1-2/h4,8-9H,2,5-7H2,1,3H3,(H,14,16);1-2H3/b11-4+,15-9+;
InChIKeyVGSRMCIYNHNNHZ-NSPZQVCQSA-N
MW248.37 g/mol
LogP3.40
Rot. Bonds3

About ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one

ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 145197942) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Nameethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one
PubChem CID145197942
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Nameethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one
SMILESC=C(C)/N=C/C(=C\C)C1=CC(=O)NCCC1.CC
InChIInChI=1S/C13H18N2O.C2H6/c1-4-11(9-15-10(2)3)12-6-5-7-14-13(16)8-12;1-2/h4,8-9H,2,5-7H2,1,3H3,(H,14,16);1-2H3/b11-4+,15-9+;
InChIKeyVGSRMCIYNHNNHZ-NSPZQVCQSA-N
XLogP3.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one (CID 145197942) is ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one is C=C(C)/N=C/C(=C\C)C1=CC(=O)NCCC1.CC.
What is the InChIKey of ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is VGSRMCIYNHNNHZ-NSPZQVCQSA-N. The full InChI is InChI=1S/C13H18N2O.C2H6/c1-4-11(9-15-10(2)3)12-6-5-7-14-13(16)8-12;1-2/h4,8-9H,2,5-7H2,1,3H3,(H,14,16);1-2H3/b11-4+,15-9+;.
What are the key properties of ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one?
ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 248.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 145197942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).