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

C18H15N3O6 — CID 3289722

IUPAC[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H15N3O6/c1-9(22)27-14-5-4-13(21(25)26)7-12(14)8-19-20-17(23)15-10-2-3-11(6-10)16(15)18(20)24/h2-5,7-8,10-11,15-16H,6H2,1H3
InChIKeyHBDUHVDCQKWKPU-UHFFFAOYSA-N
MW369.33 g/mol
LogP1.66
Rot. Bonds4

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

[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate (PubChem CID 3289722) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate
PubChem CID3289722
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H15N3O6/c1-9(22)27-14-5-4-13(21(25)26)7-12(14)8-19-20-17(23)15-10-2-3-11(6-10)16(15)18(20)24/h2-5,7-8,10-11,15-16H,6H2,1H3
InChIKeyHBDUHVDCQKWKPU-UHFFFAOYSA-N
XLogP1.66
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate?
The IUPAC name of [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate (CID 3289722) is [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate?
The InChIKey is HBDUHVDCQKWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-9(22)27-14-5-4-13(21(25)26)7-12(14)8-19-20-17(23)15-10-2-3-11(6-10)16(15)18(20)24/h2-5,7-8,10-11,15-16H,6H2,1H3.
What are the key properties of [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate?
[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate has a molecular weight of 369.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate is sourced from PubChem (CID 3289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).