1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone

C14H16N2O3 — CID 47299190

IUPAC1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CCC2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-9(17)11-3-5-13(14(7-11)16(18)19)15-8-10-2-4-12(15)6-10/h3,5,7,10,12H,2,4,6,8H2,1H3
InChIKeyJLISMBXWRUYIFX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone

1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone (PubChem CID 47299190) 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)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
PubChem CID47299190
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CCC2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c1-9(17)11-3-5-13(14(7-11)16(18)19)15-8-10-2-4-12(15)6-10/h3,5,7,10,12H,2,4,6,8H2,1H3
InChIKeyJLISMBXWRUYIFX-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-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
CID 104529601
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270448
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone (CID 47299190) is 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CC3CCC2C3)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone?
The InChIKey is JLISMBXWRUYIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)11-3-5-13(14(7-11)16(18)19)15-8-10-2-4-12(15)6-10/h3,5,7,10,12H,2,4,6,8H2,1H3.
What are the key properties of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone?
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-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)-3-nitrophenyl]ethanone is sourced from PubChem (CID 47299190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).