3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C17H22N4O4 — CID 110536097

IUPAC3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCCOc1cc(C2NN=C3C4CCN(CC4)C32)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H22N4O4/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/h8-10,15-16,19H,3-7H2,1-2H3
InChIKeyXSQOOWJXROIZQU-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.10
Rot. Bonds5

About 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110536097) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110536097
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCCOc1cc(C2NN=C3C4CCN(CC4)C32)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H22N4O4/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/h8-10,15-16,19H,3-7H2,1-2H3
InChIKeyXSQOOWJXROIZQU-UHFFFAOYSA-N
XLogP2.10
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-(4-ethoxy-3-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536092
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536743
3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110539766
3-(4-ethoxy-3-methoxy-5-nitrophenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110537589
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110536229
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110533930
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844813
2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110535378
(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 15390178
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815

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]undec-5-ene?
The IUPAC name of 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110536097) is 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is CCOc1cc(C2NN=C3C4CCN(CC4)C32)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]undec-5-ene?
The InChIKey is XSQOOWJXROIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/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/h8-10,15-16,19H,3-7H2,1-2H3.
What are the key properties of 3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 346.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]undec-5-ene is sourced from PubChem (CID 110536097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).