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

C20H21N3O5 — CID 3274071

IUPAC4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H21N3O5/c1-3-11(2)28-16-7-6-15(23(26)27)9-14(16)10-21-22-19(24)17-12-4-5-13(8-12)18(17)20(22)25/h4-7,9-13,17-18H,3,8H2,1-2H3
InChIKeyJUPIMFILFMJMGQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.91
Rot. Bonds6

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

4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3274071) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3274071
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H21N3O5/c1-3-11(2)28-16-7-6-15(23(26)27)9-14(16)10-21-22-19(24)17-12-4-5-13(8-12)18(17)20(22)25/h4-7,9-13,17-18H,3,8H2,1-2H3
InChIKeyJUPIMFILFMJMGQ-UHFFFAOYSA-N
XLogP2.91
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.91
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': '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-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3274071) is 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JUPIMFILFMJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-11(2)28-16-7-6-15(23(26)27)9-14(16)10-21-22-19(24)17-12-4-5-13(8-12)18(17)20(22)25/h4-7,9-13,17-18H,3,8H2,1-2H3.
What are the key properties of 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 383.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3274071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).