6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile

C18H17ClN4O2 — CID 615756

IUPAC6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCCCC2Cc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O2/c19-14-6-4-13(5-7-14)11-15-3-1-2-10-22(15)18-9-8-17(23(24)25)16(12-20)21-18/h4-9,15H,1-3,10-11H2
InChIKeyTUOIEMNCDZKPLY-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.12
Rot. Bonds4

About 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile

6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile (PubChem CID 615756) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile
PubChem CID615756
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCCCC2Cc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O2/c19-14-6-4-13(5-7-14)11-15-3-1-2-10-22(15)18-9-8-17(23(24)25)16(12-20)21-18/h4-9,15H,1-3,10-11H2
InChIKeyTUOIEMNCDZKPLY-UHFFFAOYSA-N
XLogP4.12
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.12
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'}

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Related Compounds

6-(2-ethylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 133499900
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
6-[3-(hydroxymethyl)morpholin-4-yl]-3-nitropyridine-2-carbonitrile
CID 103472986
6-(3-aminopiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103472225
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473000
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601
6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472343
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
CID 103470056
[1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 75482703
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile (CID 615756) is 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile is N#Cc1nc(N2CCCCC2Cc2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
The InChIKey is TUOIEMNCDZKPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-14-6-4-13(5-7-14)11-15-3-1-2-10-22(15)18-9-8-17(23(24)25)16(12-20)21-18/h4-9,15H,1-3,10-11H2.
What are the key properties of 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile?
6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile has a molecular weight of 356.81 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 615756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).