1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone

C14H19N3O3 — CID 108814513

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
SMILESCc1cccc(N2CCN(C(=O)C[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C14H19N3O3/c1-11-4-3-5-13(12(11)2)15-6-8-16(9-7-15)14(18)10-17(19)20/h3-5H,6-10H2,1-2H3
InChIKeyNGPOLZVILQHQPO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.23
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone (PubChem CID 108814513) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
PubChem CID108814513
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
SMILESCc1cccc(N2CCN(C(=O)C[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C14H19N3O3/c1-11-4-3-5-13(12(11)2)15-6-8-16(9-7-15)14(18)10-17(19)20/h3-5H,6-10H2,1-2H3
InChIKeyNGPOLZVILQHQPO-UHFFFAOYSA-N
XLogP1.23
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.23
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-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone (CID 108814513) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone is Cc1cccc(N2CCN(C(=O)C[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone?
The InChIKey is NGPOLZVILQHQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11-4-3-5-13(12(11)2)15-6-8-16(9-7-15)14(18)10-17(19)20/h3-5H,6-10H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone has a molecular weight of 277.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone is sourced from PubChem (CID 108814513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).