methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate

C17H17NO3 — CID 85291589

IUPACmethyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)C2C=CC1N(C)C2=O
InChIInChI=1S/C17H17NO3/c1-18-15-9-8-12(16(18)19)13(10-14(15)17(20)21-2)11-6-4-3-5-7-11/h3-10,12-13,15H,1-2H3
InChIKeyACCDEKIYVGUIKP-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.90
Rot. Bonds2

About methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate

methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate (PubChem CID 85291589) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate
PubChem CID85291589
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)C2C=CC1N(C)C2=O
InChIInChI=1S/C17H17NO3/c1-18-15-9-8-12(16(18)19)13(10-14(15)17(20)21-2)11-6-4-3-5-7-11/h3-10,12-13,15H,1-2H3
InChIKeyACCDEKIYVGUIKP-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate?
The IUPAC name of methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate (CID 85291589) is methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate?
The canonical SMILES for methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate is COC(=O)C1=CC(c2ccccc2)C2C=CC1N(C)C2=O.
What is the InChIKey of methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate?
The InChIKey is ACCDEKIYVGUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18-15-9-8-12(16(18)19)13(10-14(15)17(20)21-2)11-6-4-3-5-7-11/h3-10,12-13,15H,1-2H3.
What are the key properties of methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate?
methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-oxo-2-phenyl-6-azabicyclo[3.2.2]nona-3,8-diene-4-carboxylate is sourced from PubChem (CID 85291589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).