3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one

C14H17N3O3 — CID 71326571

IUPAC3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-11-13(17(19)20)7-5-12(15-11)6-8-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyMNJJUHFDQADASK-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.32
Rot. Bonds3

About 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one

3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 71326571) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID71326571
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1nc(C=CC(=O)N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-11-13(17(19)20)7-5-12(15-11)6-8-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyMNJJUHFDQADASK-UHFFFAOYSA-N
XLogP2.32
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one (CID 71326571) is 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one is Cc1nc(C=CC(=O)N2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is MNJJUHFDQADASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-11-13(17(19)20)7-5-12(15-11)6-8-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one?
3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 275.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 71326571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).