2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane

C12H14N2O2 — CID 123155106

IUPAC2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(N2CC3CCC2C3)cc1
InChIInChI=1S/C12H14N2O2/c15-14(16)11-5-3-10(4-6-11)13-8-9-1-2-12(13)7-9/h3-6,9,12H,1-2,7-8H2
InChIKeyNPBRZCGWKLOYNV-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.58
Rot. Bonds2

About 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane

2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 123155106) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
PubChem CID123155106
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(N2CC3CCC2C3)cc1
InChIInChI=1S/C12H14N2O2/c15-14(16)11-5-3-10(4-6-11)13-8-9-1-2-12(13)7-9/h3-6,9,12H,1-2,7-8H2
InChIKeyNPBRZCGWKLOYNV-UHFFFAOYSA-N
XLogP2.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 104838905
(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176615901
2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 67511428
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide
CID 54980529
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]hydrazine
CID 80904465
2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane
CID 47299208
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
2-methyl-1-(4-nitrophenyl)piperidin-4-amine
CID 115313391
4-hydroxy-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 4844978
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine
CID 114066118

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane (CID 123155106) is 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane is O=[N+]([O-])c1ccc(N2CC3CCC2C3)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is NPBRZCGWKLOYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-14(16)11-5-3-10(4-6-11)13-8-9-1-2-12(13)7-9/h3-6,9,12H,1-2,7-8H2.
What are the key properties of 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 218.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123155106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).