1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione

C11H16N2O3 — CID 57279560

IUPAC1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
SMILESCN(C)C=CC(=O)C(=O)C(=O)C=CN(C)C
InChIInChI=1S/C11H16N2O3/c1-12(2)7-5-9(14)11(16)10(15)6-8-13(3)4/h5-8H,1-4H3
InChIKeyDYYLHOVSTFMSCL-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.16
Rot. Bonds6

About 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione

1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione (PubChem CID 57279560) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione.

Molecular Properties

Compound Name1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
PubChem CID57279560
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
SMILESCN(C)C=CC(=O)C(=O)C(=O)C=CN(C)C
InChIInChI=1S/C11H16N2O3/c1-12(2)7-5-9(14)11(16)10(15)6-8-13(3)4/h5-8H,1-4H3
InChIKeyDYYLHOVSTFMSCL-UHFFFAOYSA-N
XLogP-0.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione?
The IUPAC name of 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione (CID 57279560) is 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione.
What is the SMILES notation for 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione?
The canonical SMILES for 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione is CN(C)C=CC(=O)C(=O)C(=O)C=CN(C)C.
What is the InChIKey of 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione?
The InChIKey is DYYLHOVSTFMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-12(2)7-5-9(14)11(16)10(15)6-8-13(3)4/h5-8H,1-4H3.
What are the key properties of 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione?
1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione has a molecular weight of 224.26 g/mol, XLogP of -0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione is sourced from PubChem (CID 57279560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).