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

C13H16ClN3O3 — CID 68594090

IUPAC1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cl)c2C)CC1
InChIInChI=1S/C13H16ClN3O3/c1-9-11(3-4-12(13(9)14)17(19)20)16-7-5-15(6-8-16)10(2)18/h3-4H,5-8H2,1-2H3
InChIKeyWJKCUQUGPKNOOS-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.23
Rot. Bonds2

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

1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 68594090) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID68594090
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cl)c2C)CC1
InChIInChI=1S/C13H16ClN3O3/c1-9-11(3-4-12(13(9)14)17(19)20)16-7-5-15(6-8-16)10(2)18/h3-4H,5-8H2,1-2H3
InChIKeyWJKCUQUGPKNOOS-UHFFFAOYSA-N
XLogP2.23
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.23
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-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68590703
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile
CID 68592413
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 68594090) is 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(Cl)c2C)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is WJKCUQUGPKNOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-9-11(3-4-12(13(9)14)17(19)20)16-7-5-15(6-8-16)10(2)18/h3-4H,5-8H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 297.74 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68594090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).