1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone

C18H22N2O4 — CID 56799765

IUPAC1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22N2O4/c21-18(11-24-17-4-2-1-3-16(17)20(22)23)19-10-14-6-12-5-13(7-14)9-15(19)8-12/h1-4,12-15H,5-11H2
InChIKeyXHZFDBQKAIKXER-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone

1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 56799765) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID56799765
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22N2O4/c21-18(11-24-17-4-2-1-3-16(17)20(22)23)19-10-14-6-12-5-13(7-14)9-15(19)8-12/h1-4,12-15H,5-11H2
InChIKeyXHZFDBQKAIKXER-UHFFFAOYSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
N'-[2-(2-nitrophenoxy)acetyl]adamantane-1-carbohydrazide
CID 8800431
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513767
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434

Frequently Asked Questions

What is the IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone (CID 56799765) is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is XHZFDBQKAIKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-18(11-24-17-4-2-1-3-16(17)20(22)23)19-10-14-6-12-5-13(7-14)9-15(19)8-12/h1-4,12-15H,5-11H2.
What are the key properties of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone?
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 330.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 56799765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).