(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one

C13H20N2O — CID 89241215

IUPAC(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one
SMILESC/C=C\C=C(/C)C(=O)N1CC2CNC(C2)C1
InChIInChI=1S/C13H20N2O/c1-3-4-5-10(2)13(16)15-8-11-6-12(9-15)14-7-11/h3-5,11-12,14H,6-9H2,1-2H3/b4-3-,10-5+
InChIKeyMTGCGHJJMIGTSD-DXWLQBKVSA-N
MW220.32 g/mol
LogP1.33
Rot. Bonds2

About (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one

(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one (PubChem CID 89241215) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one
PubChem CID89241215
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one
SMILESC/C=C\C=C(/C)C(=O)N1CC2CNC(C2)C1
InChIInChI=1S/C13H20N2O/c1-3-4-5-10(2)13(16)15-8-11-6-12(9-15)14-7-11/h3-5,11-12,14H,6-9H2,1-2H3/b4-3-,10-5+
InChIKeyMTGCGHJJMIGTSD-DXWLQBKVSA-N
XLogP1.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one (CID 89241215) is (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one is C/C=C\C=C(/C)C(=O)N1CC2CNC(C2)C1.
What is the InChIKey of (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one?
The InChIKey is MTGCGHJJMIGTSD-DXWLQBKVSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-4-5-10(2)13(16)15-8-11-6-12(9-15)14-7-11/h3-5,11-12,14H,6-9H2,1-2H3/b4-3-,10-5+.
What are the key properties of (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one?
(2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one has a molecular weight of 220.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(3,6-diazabicyclo[3.2.1]octan-3-yl)-2-methylhexa-2,4-dien-1-one is sourced from PubChem (CID 89241215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).