1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine

C12H16ClN3O2 — CID 50879402

IUPAC1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-2-14-5-7-15(8-6-14)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyICGCVFLQOWPKMU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine

1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine (PubChem CID 50879402) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
PubChem CID50879402
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
SMILESCCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-2-14-5-7-15(8-6-14)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyICGCVFLQOWPKMU-UHFFFAOYSA-N
XLogP2.39
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.39
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-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737308
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine (CID 50879402) is 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine is CCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine?
The InChIKey is ICGCVFLQOWPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-2-14-5-7-15(8-6-14)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine?
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine has a molecular weight of 269.73 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine is sourced from PubChem (CID 50879402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).