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

C19H18N4O2 — CID 25183668

IUPAC2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine
SMILESCc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H18N4O2/c1-15-5-2-7-17(21-15)8-3-6-16-10-13-22(14-11-16)19-18(23(24)25)9-4-12-20-19/h2,4-7,9,12H,10-11,13-14H2,1H3
InChIKeyWYDQDVYUIYFOCH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.27
Rot. Bonds2

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

2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine (PubChem CID 25183668) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine
PubChem CID25183668
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine
SMILESCc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H18N4O2/c1-15-5-2-7-17(21-15)8-3-6-16-10-13-22(14-11-16)19-18(23(24)25)9-4-12-20-19/h2,4-7,9,12H,10-11,13-14H2,1H3
InChIKeyWYDQDVYUIYFOCH-UHFFFAOYSA-N
XLogP3.27
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
The IUPAC name of 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine (CID 25183668) is 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine.
What is the SMILES notation for 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
The canonical SMILES for 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine is Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
The InChIKey is WYDQDVYUIYFOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-15-5-2-7-17(21-15)8-3-6-16-10-13-22(14-11-16)19-18(23(24)25)9-4-12-20-19/h2,4-7,9,12H,10-11,13-14H2,1H3.
What are the key properties of 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine?
2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine has a molecular weight of 334.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[1-(3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine is sourced from PubChem (CID 25183668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).