3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

C13H16ClN3O2 — CID 115314766

IUPAC3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16ClN3O2/c14-9-1-4-12(13(7-9)17(18)19)16-6-5-10-2-3-11(8-16)15-10/h1,4,7,10-11,15H,2-3,5-6,8H2
InChIKeyJMVZXFBNNYUXJA-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.58
Rot. Bonds2

About 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314766) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314766
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16ClN3O2/c14-9-1-4-12(13(7-9)17(18)19)16-6-5-10-2-3-11(8-16)15-10/h1,4,7,10-11,15H,2-3,5-6,8H2
InChIKeyJMVZXFBNNYUXJA-UHFFFAOYSA-N
XLogP2.58
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
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-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1-(4-chloro-2-nitrophenyl)-4-cyclohexyloxypiperidine
CID 133278276

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314766) is 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is O=[N+]([O-])c1cc(Cl)ccc1N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is JMVZXFBNNYUXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-9-1-4-12(13(7-9)17(18)19)16-6-5-10-2-3-11(8-16)15-10/h1,4,7,10-11,15H,2-3,5-6,8H2.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 281.74 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).