3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one

C15H16N2O — CID 129298557

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one
SMILESC=C/C=C\C(=C/C)c1nc2c([nH]c1=O)CCC=C2
InChIInChI=1S/C15H16N2O/c1-3-5-8-11(4-2)14-15(18)17-13-10-7-6-9-12(13)16-14/h3-6,8-9H,1,7,10H2,2H3,(H,17,18)/b8-5-,11-4+
InChIKeyLXECLOHQWRWHJS-CDXXIHCBSA-N
MW240.31 g/mol
LogP2.87
Rot. Bonds3

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one (PubChem CID 129298557) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one
PubChem CID129298557
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one
SMILESC=C/C=C\C(=C/C)c1nc2c([nH]c1=O)CCC=C2
InChIInChI=1S/C15H16N2O/c1-3-5-8-11(4-2)14-15(18)17-13-10-7-6-9-12(13)16-14/h3-6,8-9H,1,7,10H2,2H3,(H,17,18)/b8-5-,11-4+
InChIKeyLXECLOHQWRWHJS-CDXXIHCBSA-N
XLogP2.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one (CID 129298557) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one is C=C/C=C\C(=C/C)c1nc2c([nH]c1=O)CCC=C2.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one?
The InChIKey is LXECLOHQWRWHJS-CDXXIHCBSA-N. The full InChI is InChI=1S/C15H16N2O/c1-3-5-8-11(4-2)14-15(18)17-13-10-7-6-9-12(13)16-14/h3-6,8-9H,1,7,10H2,2H3,(H,17,18)/b8-5-,11-4+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one has a molecular weight of 240.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7,8-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 129298557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).