3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C17H20N4O4 — CID 110536229

IUPAC3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCCOc1cc(-c2n[nH]c3c2N2CCC3CC2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H20N4O4/c1-3-25-13-9-11(8-12(21(22)23)17(13)24-2)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyIFEFWXSFDAPQNA-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.09
Rot. Bonds5

About 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110536229) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110536229
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCCOc1cc(-c2n[nH]c3c2N2CCC3CC2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H20N4O4/c1-3-25-13-9-11(8-12(21(22)23)17(13)24-2)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyIFEFWXSFDAPQNA-UHFFFAOYSA-N
XLogP3.09
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110536229) is 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is CCOc1cc(-c2n[nH]c3c2N2CCC3CC2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is IFEFWXSFDAPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-25-13-9-11(8-12(21(22)23)17(13)24-2)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 344.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110536229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).