ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate

C21H21N3O7 — CID 4665999

IUPACethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H21N3O7/c1-3-30-21(27)11(2)31-16-7-6-15(24(28)29)9-14(16)10-22-23-19(25)17-12-4-5-13(8-12)18(17)20(23)26/h4-7,9-13,17-18H,3,8H2,1-2H3
InChIKeyABLJJCGFPFHISJ-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.07
Rot. Bonds7

About ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate

ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate (PubChem CID 4665999) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
PubChem CID4665999
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Nameethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H21N3O7/c1-3-30-21(27)11(2)31-16-7-6-15(24(28)29)9-14(16)10-22-23-19(25)17-12-4-5-13(8-12)18(17)20(23)26/h4-7,9-13,17-18H,3,8H2,1-2H3
InChIKeyABLJJCGFPFHISJ-UHFFFAOYSA-N
XLogP2.07
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoate
CID 4643631
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
ethyl (2R)-2-[4-chloro-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126409958
ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4038330
ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4997629
4-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3940205
ethyl (2S)-2-[2,3-dibromo-4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126408154
(2R)-2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoic acid
CID 126409422
(1R,2R,6S,7R)-4-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414269
ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126407284
2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 3669218
(1R,2R,6R,7R)-4-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124833243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate (CID 4665999) is ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate is CCOC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate?
The InChIKey is ABLJJCGFPFHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-3-30-21(27)11(2)31-16-7-6-15(24(28)29)9-14(16)10-22-23-19(25)17-12-4-5-13(8-12)18(17)20(23)26/h4-7,9-13,17-18H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate?
ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate has a molecular weight of 427.41 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate is sourced from PubChem (CID 4665999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).