2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone

C17H20N4O3 — CID 11313436

IUPAC2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone
SMILESCc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(=O)c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-13-18-16(19-10-6-3-7-11-19)17(21(23)24)20(13)12-15(22)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyYVASNLCMRRBVMZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.97
Rot. Bonds5

About 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone

2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone (PubChem CID 11313436) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone
PubChem CID11313436
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone
SMILESCc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(=O)c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-13-18-16(19-10-6-3-7-11-19)17(21(23)24)20(13)12-15(22)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyYVASNLCMRRBVMZ-UHFFFAOYSA-N
XLogP2.97
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone (CID 11313436) is 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone is Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone?
The InChIKey is YVASNLCMRRBVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-13-18-16(19-10-6-3-7-11-19)17(21(23)24)20(13)12-15(22)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3.
What are the key properties of 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone?
2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone has a molecular weight of 328.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitro-4-piperidin-1-ylimidazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 11313436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).