1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone

C15H21N3O3 — CID 114538234

IUPAC1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CC(C)N(C)C(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-10-8-17(9-11(2)16(10)4)13-5-6-15(18(20)21)14(7-13)12(3)19/h5-7,10-11H,8-9H2,1-4H3
InChIKeyFTSVKBFIUXERPV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds3

About 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone

1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone (PubChem CID 114538234) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
PubChem CID114538234
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CC(C)N(C)C(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-10-8-17(9-11(2)16(10)4)13-5-6-15(18(20)21)14(7-13)12(3)19/h5-7,10-11H,8-9H2,1-4H3
InChIKeyFTSVKBFIUXERPV-UHFFFAOYSA-N
XLogP2.33
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
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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Related Compounds

1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 124880311

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone (CID 114538234) is 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone is CC(=O)c1cc(N2CC(C)N(C)C(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
The InChIKey is FTSVKBFIUXERPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-8-17(9-11(2)16(10)4)13-5-6-15(18(20)21)14(7-13)12(3)19/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone is sourced from PubChem (CID 114538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).