4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H17N3O6 — CID 3853646

IUPAC4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H17N3O6/c1-26-13-7-14(27-2)12(21(24)25)6-11(13)8-19-20-17(22)15-9-3-4-10(5-9)16(15)18(20)23/h3-4,6-10,15-16H,5H2,1-2H3
InChIKeyUUTMQKAOZZUVOM-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.75
Rot. Bonds5

About 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3853646) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3853646
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H17N3O6/c1-26-13-7-14(27-2)12(21(24)25)6-11(13)8-19-20-17(22)15-9-3-4-10(5-9)16(15)18(20)23/h3-4,6-10,15-16H,5H2,1-2H3
InChIKeyUUTMQKAOZZUVOM-UHFFFAOYSA-N
XLogP1.75
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.75
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3853646) is 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(OC)c([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UUTMQKAOZZUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-26-13-7-14(27-2)12(21(24)25)6-11(13)8-19-20-17(22)15-9-3-4-10(5-9)16(15)18(20)23/h3-4,6-10,15-16H,5H2,1-2H3.
What are the key properties of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 371.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3853646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).