2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile

C17H15ClN4O3 — CID 133398844

IUPAC2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCC(Oc2ccc(Cl)cn2)C1
InChIInChI=1S/C17H15ClN4O3/c18-13-3-6-17(20-10-13)25-15-2-1-7-21(11-15)16-5-4-14(22(23)24)8-12(16)9-19/h3-6,8,10,15H,1-2,7,11H2
InChIKeyMHYCZXSAVRXYKT-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.56
Rot. Bonds4

About 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile

2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile (PubChem CID 133398844) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile
PubChem CID133398844
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCC(Oc2ccc(Cl)cn2)C1
InChIInChI=1S/C17H15ClN4O3/c18-13-3-6-17(20-10-13)25-15-2-1-7-21(11-15)16-5-4-14(22(23)24)8-12(16)9-19/h3-6,8,10,15H,1-2,7,11H2
InChIKeyMHYCZXSAVRXYKT-UHFFFAOYSA-N
XLogP3.56
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-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

1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
CID 18101762
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
CID 7922907
(3R)-3-(2-chloro-4-nitrophenoxy)-1-phenylpiperidine
CID 142522087
5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzonitrile
CID 166004526
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
CID 146103368

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile (CID 133398844) is 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCCC(Oc2ccc(Cl)cn2)C1.
What is the InChIKey of 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile?
The InChIKey is MHYCZXSAVRXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c18-13-3-6-17(20-10-13)25-15-2-1-7-21(11-15)16-5-4-14(22(23)24)8-12(16)9-19/h3-6,8,10,15H,1-2,7,11H2.
What are the key properties of 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile?
2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile has a molecular weight of 358.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 133398844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).