methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate

C19H17BrN2O5 — CID 3917462

IUPACmethyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H17BrN2O5/c1-26-15(23)9-27-14-5-4-13(20)7-12(14)8-21-22-18(24)16-10-2-3-11(6-10)17(16)19(22)25/h2-5,7-8,10-11,16-17H,6,9H2,1H3
InChIKeyMAYGKSSGCSSPKY-UHFFFAOYSA-N
MW433.26 g/mol
LogP2.14
Rot. Bonds5

About methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate

methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate (PubChem CID 3917462) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
PubChem CID3917462
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Namemethyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H17BrN2O5/c1-26-15(23)9-27-14-5-4-13(20)7-12(14)8-21-22-18(24)16-10-2-3-11(6-10)17(16)19(22)25/h2-5,7-8,10-11,16-17H,6,9H2,1H3
InChIKeyMAYGKSSGCSSPKY-UHFFFAOYSA-N
XLogP2.14
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-4-nitrophenoxy]acetate
CID 126412925
(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408206
4-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3917454
2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3291483
(1R,2R,6S,7R)-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22524870
(2R)-2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126408347
4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2899938
2-[4-bromo-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126411699
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124832815
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 3257111
ethyl 2-[2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126405586
(1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411025

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate (CID 3917462) is methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate is COC(=O)COc1ccc(Br)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate?
The InChIKey is MAYGKSSGCSSPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-26-15(23)9-27-14-5-4-13(20)7-12(14)8-21-22-18(24)16-10-2-3-11(6-10)17(16)19(22)25/h2-5,7-8,10-11,16-17H,6,9H2,1H3.
What are the key properties of methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate?
methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate has a molecular weight of 433.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 3917462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).