1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone

C13H17N3O3 — CID 68592977

IUPAC1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C13H17N3O3/c1-10-12(4-3-5-13(10)16(18)19)15-8-6-14(7-9-15)11(2)17/h3-5H,6-9H2,1-2H3
InChIKeyZNOCRCTUTRXQGG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.57
Rot. Bonds2

About 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 68592977) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID68592977
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C13H17N3O3/c1-10-12(4-3-5-13(10)16(18)19)15-8-6-14(7-9-15)11(2)17/h3-5H,6-9H2,1-2H3
InChIKeyZNOCRCTUTRXQGG-UHFFFAOYSA-N
XLogP1.57
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68594090
1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68590703
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55218228
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone (CID 68592977) is 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is ZNOCRCTUTRXQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10-12(4-3-5-13(10)16(18)19)15-8-6-14(7-9-15)11(2)17/h3-5H,6-9H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 263.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).