1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile

C15H20N4O2 — CID 107160811

IUPAC1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCc1cnc(CN2CCC(C)(C#N)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2/c1-11-8-17-13(12(2)14(11)19(20)21)9-18-6-4-15(3,10-16)5-7-18/h8H,4-7,9H2,1-3H3
InChIKeyFMSFSAILRFOMLZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.73
Rot. Bonds3

About 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile

1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 107160811) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID107160811
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCc1cnc(CN2CCC(C)(C#N)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2/c1-11-8-17-13(12(2)14(11)19(20)21)9-18-6-4-15(3,10-16)5-7-18/h8H,4-7,9H2,1-3H3
InChIKeyFMSFSAILRFOMLZ-UHFFFAOYSA-N
XLogP2.73
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile (CID 107160811) is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile is Cc1cnc(CN2CCC(C)(C#N)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is FMSFSAILRFOMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-8-17-13(12(2)14(11)19(20)21)9-18-6-4-15(3,10-16)5-7-18/h8H,4-7,9H2,1-3H3.
What are the key properties of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile?
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 107160811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).