3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile

C17H17N3O3 — CID 134590677

IUPAC3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile
SMILESCN1COCN(C)C(=O)C(=C/C=C/c2cccc(C#N)c2)C1=O
InChIInChI=1S/C17H17N3O3/c1-19-11-23-12-20(2)17(22)15(16(19)21)8-4-6-13-5-3-7-14(9-13)10-18/h3-9H,11-12H2,1-2H3/b6-4+
InChIKeyUMSVSNMZZIILPG-GQCTYLIASA-N
MW311.34 g/mol
LogP1.36
Rot. Bonds2

About 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile

3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile (PubChem CID 134590677) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile
PubChem CID134590677
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile
SMILESCN1COCN(C)C(=O)C(=C/C=C/c2cccc(C#N)c2)C1=O
InChIInChI=1S/C17H17N3O3/c1-19-11-23-12-20(2)17(22)15(16(19)21)8-4-6-13-5-3-7-14(9-13)10-18/h3-9H,11-12H2,1-2H3/b6-4+
InChIKeyUMSVSNMZZIILPG-GQCTYLIASA-N
XLogP1.36
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile (CID 134590677) is 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile is CN1COCN(C)C(=O)C(=C/C=C/c2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile?
The InChIKey is UMSVSNMZZIILPG-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17N3O3/c1-19-11-23-12-20(2)17(22)15(16(19)21)8-4-6-13-5-3-7-14(9-13)10-18/h3-9H,11-12H2,1-2H3/b6-4+.
What are the key properties of 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile?
3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile has a molecular weight of 311.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,7-dimethyl-4,6-dioxo-1,3,7-oxadiazocan-5-ylidene)prop-1-enyl]benzonitrile is sourced from PubChem (CID 134590677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).