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

C19H17N3O7 — CID 126412925

IUPACmethyl 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
SMILESCOC(=O)COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H17N3O7/c1-28-15(23)9-29-14-5-4-13(22(26)27)7-12(14)8-20-21-18(24)16-10-2-3-11(6-10)17(16)19(21)25/h2-5,7-8,10-11,16-17H,6,9H2,1H3/t10-,11-,16-,17+/m0/s1
InChIKeyRHGBPYQYVVVOCA-NXKWAJLKSA-N
MW399.36 g/mol
LogP1.29
Rot. Bonds6

About 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

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 (PubChem CID 126412925) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126412925
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Namemethyl 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
SMILESCOC(=O)COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H17N3O7/c1-28-15(23)9-29-14-5-4-13(22(26)27)7-12(14)8-20-21-18(24)16-10-2-3-11(6-10)17(16)19(21)25/h2-5,7-8,10-11,16-17H,6,9H2,1H3/t10-,11-,16-,17+/m0/s1
InChIKeyRHGBPYQYVVVOCA-NXKWAJLKSA-N
XLogP1.29
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.29
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 4665999
(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
methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate
CID 4268745
2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3291483
(1S,2S,6S,7S)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306528
(1R,2S,6R,7S)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 9429715
(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
4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4211953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is RHGBPYQYVVVOCA-NXKWAJLKSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-28-15(23)9-29-14-5-4-13(22(26)27)7-12(14)8-20-21-18(24)16-10-2-3-11(6-10)17(16)19(21)25/h2-5,7-8,10-11,16-17H,6,9H2,1H3/t10-,11-,16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.36 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126412925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).