2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane

C12H13ClN2O2 — CID 104838905

IUPAC2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CC2CCC1C2
InChIInChI=1S/C12H13ClN2O2/c13-10-2-1-3-11(12(10)15(16)17)14-7-8-4-5-9(14)6-8/h1-3,8-9H,4-7H2
InChIKeyBHVDRHUTSCPKGQ-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.24
Rot. Bonds2

About 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane

2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 104838905) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
PubChem CID104838905
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CC2CCC1C2
InChIInChI=1S/C12H13ClN2O2/c13-10-2-1-3-11(12(10)15(16)17)14-7-8-4-5-9(14)6-8/h1-3,8-9H,4-7H2
InChIKeyBHVDRHUTSCPKGQ-UHFFFAOYSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.24
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

3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]hydrazine
CID 80904465
(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 109375834
N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]methyl]ethanamine
CID 54980827
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
1-(3-chloro-2-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline
CID 104839024
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
4-(3-chloro-2-nitrophenyl)-3-ethylmorpholine
CID 104838831
1-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane (CID 104838905) is 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane is O=[N+]([O-])c1c(Cl)cccc1N1CC2CCC1C2.
What is the InChIKey of 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is BHVDRHUTSCPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-10-2-1-3-11(12(10)15(16)17)14-7-8-4-5-9(14)6-8/h1-3,8-9H,4-7H2.
What are the key properties of 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane?
2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 252.70 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 104838905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).