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

C20H17N5O2 — CID 122183738

IUPAC6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile
SMILESCc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1
InChIInChI=1S/C20H17N5O2/c1-15-5-8-19(25(26)27)20(23-15)24-11-9-16(10-12-24)3-2-4-18-7-6-17(13-21)14-22-18/h3,5-8,14H,9-12H2,1H3
InChIKeyXTUFFCCFMSPHIJ-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.14
Rot. Bonds2

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

6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile (PubChem CID 122183738) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile
PubChem CID122183738
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile
SMILESCc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1
InChIInChI=1S/C20H17N5O2/c1-15-5-8-19(25(26)27)20(23-15)24-11-9-16(10-12-24)3-2-4-18-7-6-17(13-21)14-22-18/h3,5-8,14H,9-12H2,1H3
InChIKeyXTUFFCCFMSPHIJ-UHFFFAOYSA-N
XLogP3.14
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile (CID 122183738) is 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile is Cc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1.
What is the InChIKey of 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile?
The InChIKey is XTUFFCCFMSPHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-15-5-8-19(25(26)27)20(23-15)24-11-9-16(10-12-24)3-2-4-18-7-6-17(13-21)14-22-18/h3,5-8,14H,9-12H2,1H3.
What are the key properties of 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile?
6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 122183738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).