5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile

C12H14N4O2 — CID 115500461

IUPAC5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCC(N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c13-8-9-7-11(1-2-12(9)16(17)18)15-5-3-10(14)4-6-15/h1-2,7,10H,3-6,14H2
InChIKeySOJBPLGFLFKLSY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.39
Rot. Bonds2

About 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile

5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile (PubChem CID 115500461) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
PubChem CID115500461
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCC(N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c13-8-9-7-11(1-2-12(9)16(17)18)15-5-3-10(14)4-6-15/h1-2,7,10H,3-6,14H2
InChIKeySOJBPLGFLFKLSY-UHFFFAOYSA-N
XLogP1.39
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.39
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'}

Analyze 5-(4-aminopiperidin-1-yl)-2-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

5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
CID 86815576
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile (CID 115500461) is 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile is N#Cc1cc(N2CCC(N)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile?
The InChIKey is SOJBPLGFLFKLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-8-9-7-11(1-2-12(9)16(17)18)15-5-3-10(14)4-6-15/h1-2,7,10H,3-6,14H2.
What are the key properties of 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile?
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).