3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile

C14H16N4O2 — CID 104713980

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C14H16N4O2/c15-8-10-1-4-13(18(19)20)14(7-10)17-6-5-11-2-3-12(9-17)16-11/h1,4,7,11-12,16H,2-3,5-6,9H2
InChIKeyAULSRNFFYUIRFY-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.80
Rot. Bonds2

About 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile

3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile (PubChem CID 104713980) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
PubChem CID104713980
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C14H16N4O2/c15-8-10-1-4-13(18(19)20)14(7-10)17-6-5-11-2-3-12(9-17)16-11/h1,4,7,11-12,16H,2-3,5-6,9H2
InChIKeyAULSRNFFYUIRFY-UHFFFAOYSA-N
XLogP1.80
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844

Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile (CID 104713980) is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile?
The InChIKey is AULSRNFFYUIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-8-10-1-4-13(18(19)20)14(7-10)17-6-5-11-2-3-12(9-17)16-11/h1,4,7,11-12,16H,2-3,5-6,9H2.
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile?
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile is sourced from PubChem (CID 104713980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).