1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine

C13H18BrN3O3 — CID 50879452

IUPAC1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine
SMILESCCN1CCN(c2c(Br)cc([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C13H18BrN3O3/c1-3-15-4-6-16(7-5-15)13-11(14)8-10(17(18)19)9-12(13)20-2/h8-9H,3-7H2,1-2H3
InChIKeyVMTMGNDAXVSBAB-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.51
Rot. Bonds4

About 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine

1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine (PubChem CID 50879452) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine
PubChem CID50879452
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine
SMILESCCN1CCN(c2c(Br)cc([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C13H18BrN3O3/c1-3-15-4-6-16(7-5-15)13-11(14)8-10(17(18)19)9-12(13)20-2/h8-9H,3-7H2,1-2H3
InChIKeyVMTMGNDAXVSBAB-UHFFFAOYSA-N
XLogP2.51
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
(2-bromo-6-methoxy-4-nitrophenyl)methanamine
CID 171019721
3-bromo-2-(4-ethylpiperazin-1-yl)-5-methoxyaniline
CID 50879513
2-bromo-6-methoxy-4-nitroaniline
CID 7099118
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
1-(6-chloro-4-nitro-2-pyridinyl)-4-ethylpiperazine
CID 103886373
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine?
The IUPAC name of 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine (CID 50879452) is 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine.
What is the SMILES notation for 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine?
The canonical SMILES for 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine is CCN1CCN(c2c(Br)cc([N+](=O)[O-])cc2OC)CC1.
What is the InChIKey of 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine?
The InChIKey is VMTMGNDAXVSBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-3-15-4-6-16(7-5-15)13-11(14)8-10(17(18)19)9-12(13)20-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine?
1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine has a molecular weight of 344.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine is sourced from PubChem (CID 50879452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).