2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile

C15H18N4O2 — CID 146103368

IUPAC2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCCCC1C2
InChIInChI=1S/C15H18N4O2/c16-10-12-9-13(19(20)21)4-5-15(12)18-8-7-17-6-2-1-3-14(18)11-17/h4-5,9,14H,1-3,6-8,11H2
InChIKeyIVPQMGHCIFQQIG-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.14
Rot. Bonds2

About 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile

2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile (PubChem CID 146103368) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
PubChem CID146103368
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCCCC1C2
InChIInChI=1S/C15H18N4O2/c16-10-12-9-13(19(20)21)4-5-15(12)18-8-7-17-6-2-1-3-14(18)11-17/h4-5,9,14H,1-3,6-8,11H2
InChIKeyIVPQMGHCIFQQIG-UHFFFAOYSA-N
XLogP2.14
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
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'}

Analyze 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile
CID 126815935
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile
CID 64979182

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile (CID 146103368) is 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCCCC1C2.
What is the InChIKey of 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile?
The InChIKey is IVPQMGHCIFQQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-10-12-9-13(19(20)21)4-5-15(12)18-8-7-17-6-2-1-3-14(18)11-17/h4-5,9,14H,1-3,6-8,11H2.
What are the key properties of 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile?
2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 146103368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).