4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile

C14H16N4O2 — CID 43395294

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CN3CCC2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c15-8-10-1-2-12(14(7-10)18(19)20)16-13-9-17-5-3-11(13)4-6-17/h1-2,7,11,13,16H,3-6,9H2
InChIKeyHTRNSQOGGFMASJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.97
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile (PubChem CID 43395294) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
PubChem CID43395294
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CN3CCC2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c15-8-10-1-2-12(14(7-10)18(19)20)16-13-9-17-5-3-11(13)4-6-17/h1-2,7,11,13,16H,3-6,9H2
InChIKeyHTRNSQOGGFMASJ-UHFFFAOYSA-N
XLogP1.97
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.97
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

(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
CID 43722925
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 98857312
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile (CID 43395294) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile is N#Cc1ccc(NC2CN3CCC2CC3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile?
The InChIKey is HTRNSQOGGFMASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-8-10-1-2-12(14(7-10)18(19)20)16-13-9-17-5-3-11(13)4-6-17/h1-2,7,11,13,16H,3-6,9H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 43395294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).