1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone

C14H16N2O3 — CID 104529601

IUPAC1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-9(17)13-5-4-12(7-14(13)16(18)19)15-8-10-2-3-11(15)6-10/h4-5,7,10-11H,2-3,6,8H2,1H3
InChIKeyMRJSBWQLGAETHE-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone

1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone (PubChem CID 104529601) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
PubChem CID104529601
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3/c1-9(17)13-5-4-12(7-14(13)16(18)19)15-8-10-2-3-11(15)6-10/h4-5,7,10-11H,2-3,6,8H2,1H3
InChIKeyMRJSBWQLGAETHE-UHFFFAOYSA-N
XLogP2.79
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.79
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-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529643
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone (CID 104529601) is 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone is CC(=O)c1ccc(N2CC3CCC2C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone?
The InChIKey is MRJSBWQLGAETHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)13-5-4-12(7-14(13)16(18)19)15-8-10-2-3-11(15)6-10/h4-5,7,10-11H,2-3,6,8H2,1H3.
What are the key properties of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone?
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone has a molecular weight of 260.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).