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

C20H20ClN3O2 — CID 75238430

IUPAC2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCc1ccc([N+](=O)[O-])c(N2CCC(=CC=Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H20ClN3O2/c1-15-5-10-19(24(25)26)20(22-15)23-13-11-17(12-14-23)4-2-3-16-6-8-18(21)9-7-16/h2-10H,11-14H2,1H3
InChIKeyZIFKRFOUOIRKTM-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.19
Rot. Bonds4

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

2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine (PubChem CID 75238430) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
PubChem CID75238430
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCc1ccc([N+](=O)[O-])c(N2CCC(=CC=Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H20ClN3O2/c1-15-5-10-19(24(25)26)20(22-15)23-13-11-17(12-14-23)4-2-3-16-6-8-18(21)9-7-16/h2-10H,11-14H2,1H3
InChIKeyZIFKRFOUOIRKTM-UHFFFAOYSA-N
XLogP5.19
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine (CID 75238430) is 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine is Cc1ccc([N+](=O)[O-])c(N2CCC(=CC=Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The InChIKey is ZIFKRFOUOIRKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-15-5-10-19(24(25)26)20(22-15)23-13-11-17(12-14-23)4-2-3-16-6-8-18(21)9-7-16/h2-10H,11-14H2,1H3.
What are the key properties of 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine has a molecular weight of 369.85 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine is sourced from PubChem (CID 75238430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).