methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate

C16H17NO4 — CID 139267086

IUPACmethyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
SMILESCOC(=O)C=C=CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H17NO4/c1-21-12(18)5-3-2-4-8-17-15(19)13-10-6-7-11(9-10)14(13)16(17)20/h2,5-7,10-11,13-14H,4,8-9H2,1H3
InChIKeyLCDIUJFUWKAZGE-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.07
Rot. Bonds4

About methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate

methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate (PubChem CID 139267086) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate.

Molecular Properties

Compound Namemethyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
PubChem CID139267086
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
SMILESCOC(=O)C=C=CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H17NO4/c1-21-12(18)5-3-2-4-8-17-15(19)13-10-6-7-11(9-10)14(13)16(17)20/h2,5-7,10-11,13-14H,4,8-9H2,1H3
InChIKeyLCDIUJFUWKAZGE-UHFFFAOYSA-N
XLogP1.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
The IUPAC name of methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate (CID 139267086) is methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate.
What is the SMILES notation for methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
The canonical SMILES for methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate is COC(=O)C=C=CCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
The InChIKey is LCDIUJFUWKAZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-12(18)5-3-2-4-8-17-15(19)13-10-6-7-11(9-10)14(13)16(17)20/h2,5-7,10-11,13-14H,4,8-9H2,1H3.
What are the key properties of methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate has a molecular weight of 287.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate is sourced from PubChem (CID 139267086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).