2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

C13H16ClN3O3 — CID 43346839

IUPAC2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16ClN3O3/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17(19)20/h2-5,10H,6-9H2,1H3
InChIKeyWGVJSHZDRAIOOY-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.87
Rot. Bonds3

About 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 43346839) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID43346839
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16ClN3O3/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17(19)20/h2-5,10H,6-9H2,1H3
InChIKeyWGVJSHZDRAIOOY-UHFFFAOYSA-N
XLogP1.87
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54592434
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (CID 43346839) is 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is CC(Cl)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WGVJSHZDRAIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17(19)20/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 297.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 43346839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).