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

C15H15NO4 — CID 139267055

IUPACmethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate
SMILESCOC(=O)C=C=C(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H15NO4/c1-8(3-6-11(17)20-2)16-14(18)12-9-4-5-10(7-9)13(12)15(16)19/h4-6,9-10,12-13H,7H2,1-2H3
InChIKeyAJYGOVPEWYNMPF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.03
Rot. Bonds2

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

methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate (PubChem CID 139267055) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate
PubChem CID139267055
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate
SMILESCOC(=O)C=C=C(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H15NO4/c1-8(3-6-11(17)20-2)16-14(18)12-9-4-5-10(7-9)13(12)15(16)19/h4-6,9-10,12-13H,7H2,1-2H3
InChIKeyAJYGOVPEWYNMPF-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.03
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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Related Compounds

methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
CID 172907278
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 59172851
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
methyl N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]carbamate
CID 98607615

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate?
The IUPAC name of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate (CID 139267055) is methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate.
What is the SMILES notation for methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate?
The canonical SMILES for methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate is COC(=O)C=C=C(C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate?
The InChIKey is AJYGOVPEWYNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-8(3-6-11(17)20-2)16-14(18)12-9-4-5-10(7-9)13(12)15(16)19/h4-6,9-10,12-13H,7H2,1-2H3.
What are the key properties of methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate?
methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate has a molecular weight of 273.29 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate is sourced from PubChem (CID 139267055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).