ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one

C11H17NO — CID 144515134

IUPACethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one
SMILESCC.[H]/N=C/C(=O)C(/C=C\C)=C/C=C
InChIInChI=1S/C9H11NO.C2H6/c1-3-5-8(6-4-2)9(11)7-10;1-2/h3-7,10H,1H2,2H3;1-2H3/b6-4-,8-5+,10-7+;
InChIKeyNLDBLMPURRMSSC-XLNSPYIUSA-N
MW179.26 g/mol
LogP2.92
Rot. Bonds4

About ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one

ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one (PubChem CID 144515134) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Nameethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one
PubChem CID144515134
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one
SMILESCC.[H]/N=C/C(=O)C(/C=C\C)=C/C=C
InChIInChI=1S/C9H11NO.C2H6/c1-3-5-8(6-4-2)9(11)7-10;1-2/h3-7,10H,1H2,2H3;1-2H3/b6-4-,8-5+,10-7+;
InChIKeyNLDBLMPURRMSSC-XLNSPYIUSA-N
XLogP2.92
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Methanimidoylcyclohexa-2,4-dien-1-one
CID 20454087
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
CID 89171237
(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
CID 89359215
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
3-Ethenyl-5-iminopent-3-en-2-one
CID 91370659
1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
(3E,5Z)-7-imino-5-methylhepta-3,5-dien-2-one
CID 118396571
(3E,5Z)-3-methanimidoylhepta-3,5-dien-2-one
CID 118491792
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
CID 118500797
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214
(E,3E)-3-(2-iminoethylidene)hex-4-en-2-one
CID 121486290

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
The IUPAC name of ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one (CID 144515134) is ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one.
What is the SMILES notation for ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
The canonical SMILES for ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one is CC.[H]/N=C/C(=O)C(/C=C\C)=C/C=C.
What is the InChIKey of ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
The InChIKey is NLDBLMPURRMSSC-XLNSPYIUSA-N. The full InChI is InChI=1S/C9H11NO.C2H6/c1-3-5-8(6-4-2)9(11)7-10;1-2/h3-7,10H,1H2,2H3;1-2H3/b6-4-,8-5+,10-7+;.
What are the key properties of ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one?
ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-1-imino-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-one is sourced from PubChem (CID 144515134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).