2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

C20H19N3O2 — CID 87549991

IUPAC2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H19N3O2/c1-16-5-2-7-18(15-16)8-3-6-17-10-13-22(14-11-17)20-19(23(24)25)9-4-12-21-20/h2,4-7,9,12,15H,10-11,13-14H2,1H3
InChIKeyZBOXIAVGEVOBKQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.88
Rot. Bonds2

About 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (PubChem CID 87549991) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
PubChem CID87549991
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H19N3O2/c1-16-5-2-7-18(15-16)8-3-6-17-10-13-22(14-11-17)20-19(23(24)25)9-4-12-21-20/h2,4-7,9,12,15H,10-11,13-14H2,1H3
InChIKeyZBOXIAVGEVOBKQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (CID 87549991) is 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The InChIKey is ZBOXIAVGEVOBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-16-5-2-7-18(15-16)8-3-6-17-10-13-22(14-11-17)20-19(23(24)25)9-4-12-21-20/h2,4-7,9,12,15H,10-11,13-14H2,1H3.
What are the key properties of 2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine 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-[4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 87549991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).