2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine

C20H19N3O2 — CID 25183670

IUPAC2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine
SMILESCc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C20H19N3O2/c1-16-6-4-8-18(21-16)9-5-7-17-12-14-22(15-13-17)19-10-2-3-11-20(19)23(24)25/h2-4,6-8,10-11H,12-15H2,1H3
InChIKeyGTADKUQSONAGQH-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.88
Rot. Bonds2

About 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine

2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine (PubChem CID 25183670) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine
PubChem CID25183670
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine
SMILESCc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C20H19N3O2/c1-16-6-4-8-18(21-16)9-5-7-17-12-14-22(15-13-17)19-10-2-3-11-20(19)23(24)25/h2-4,6-8,10-11H,12-15H2,1H3
InChIKeyGTADKUQSONAGQH-UHFFFAOYSA-N
XLogP3.88
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.88
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
The IUPAC name of 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine (CID 25183670) is 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine.
What is the SMILES notation for 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
The canonical SMILES for 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine is Cc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
The InChIKey is GTADKUQSONAGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-16-6-4-8-18(21-16)9-5-7-17-12-14-22(15-13-17)19-10-2-3-11-20(19)23(24)25/h2-4,6-8,10-11H,12-15H2,1H3.
What are the key properties of 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine has a molecular weight of 333.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl]pyridine is sourced from PubChem (CID 25183670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).