2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C13H20N4O3 — CID 63611146

IUPAC2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN1CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1C
InChIInChI=1S/C13H20N4O3/c1-3-16-5-4-15(8-10(16)2)9-13(18)12-6-11(7-14-12)17(19)20/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyCPGQYWNJCKIQEV-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.13
Rot. Bonds5

About 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 63611146) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID63611146
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN1CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1C
InChIInChI=1S/C13H20N4O3/c1-3-16-5-4-15(8-10(16)2)9-13(18)12-6-11(7-14-12)17(19)20/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyCPGQYWNJCKIQEV-UHFFFAOYSA-N
XLogP1.13
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
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 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 63611146) is 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CCN1CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1C.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is CPGQYWNJCKIQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-16-5-4-15(8-10(16)2)9-13(18)12-6-11(7-14-12)17(19)20/h6-7,10,14H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 280.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 63611146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).