3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

C15H21N3O3 — CID 115314574

IUPAC3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCCOc1cc(N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-2-21-15-9-13(5-6-14(15)18(19)20)17-8-7-11-3-4-12(10-17)16-11/h5-6,9,11-12,16H,2-4,7-8,10H2,1H3
InChIKeyDZUZKMKNLPFRQU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.32
Rot. Bonds4

About 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314574) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314574
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCCOc1cc(N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-2-21-15-9-13(5-6-14(15)18(19)20)17-8-7-11-3-4-12(10-17)16-11/h5-6,9,11-12,16H,2-4,7-8,10H2,1H3
InChIKeyDZUZKMKNLPFRQU-UHFFFAOYSA-N
XLogP2.32
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
CID 133445424
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497750
1-(3-ethoxy-4-nitrophenyl)-2-ethylimidazole
CID 55238459

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314574) is 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is CCOc1cc(N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DZUZKMKNLPFRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-15-9-13(5-6-14(15)18(19)20)17-8-7-11-3-4-12(10-17)16-11/h5-6,9,11-12,16H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 291.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).