1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine

C13H18ClN3O2 — CID 50879491

IUPAC1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
SMILESCCN1CCN(c2c(Cl)cc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18ClN3O2/c1-3-15-4-6-16(7-5-15)13-11(14)8-10(2)9-12(13)17(18)19/h8-9H,3-7H2,1-2H3
InChIKeyLUQRDFQJPFUUAS-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.70
Rot. Bonds3

About 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine

1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine (PubChem CID 50879491) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
PubChem CID50879491
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine
SMILESCCN1CCN(c2c(Cl)cc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18ClN3O2/c1-3-15-4-6-16(7-5-15)13-11(14)8-10(2)9-12(13)17(18)19/h8-9H,3-7H2,1-2H3
InChIKeyLUQRDFQJPFUUAS-UHFFFAOYSA-N
XLogP2.70
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.70
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

3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzamide
CID 56773092
ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 56773097
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
1-(6-chloro-4-nitro-2-pyridinyl)-4-ethylpiperazine
CID 103886373
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
CID 22345152
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine?
The IUPAC name of 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine (CID 50879491) is 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine.
What is the SMILES notation for 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine?
The canonical SMILES for 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine is CCN1CCN(c2c(Cl)cc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine?
The InChIKey is LUQRDFQJPFUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-15-4-6-16(7-5-15)13-11(14)8-10(2)9-12(13)17(18)19/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine?
1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine has a molecular weight of 283.76 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methyl-6-nitrophenyl)-4-ethylpiperazine is sourced from PubChem (CID 50879491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).