1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine

C20H25BrN4O6 — CID 158670108

IUPAC1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2OC)CC1.COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H19N3O3.C7H6BrNO3/c1-3-14-6-8-15(9-7-14)12-5-4-11(16(17)18)10-13(12)19-2;1-12-7-4-5(9(10)11)2-3-6(7)8/h4-5,10H,3,6-9H2,1-2H3;2-4H,1H3
InChIKeyIDVOUBRUCGEOAP-UHFFFAOYSA-N
MW497.35 g/mol
LogP4.11
Rot. Bonds6

About 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine

1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine (PubChem CID 158670108) has the molecular formula C20H25BrN4O6 and a molecular weight of 497.35 g/mol. Its IUPAC name is 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
PubChem CID158670108
Molecular FormulaC20H25BrN4O6
Molecular Weight497.35 g/mol
Exact Mass496.10
IUPAC Name1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2OC)CC1.COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H19N3O3.C7H6BrNO3/c1-3-14-6-8-15(9-7-14)12-5-4-11(16(17)18)10-13(12)19-2;1-12-7-4-5(9(10)11)2-3-6(7)8/h4-5,10H,3,6-9H2,1-2H3;2-4H,1H3
InChIKeyIDVOUBRUCGEOAP-UHFFFAOYSA-N
XLogP4.11
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-bromo-6-methoxy-4-nitrophenyl)-4-ethylpiperazine
CID 50879452
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
CID 156665043
1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
CID 46219288
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
3-bromo-1-(2-methoxy-4-nitrophenyl)pyridin-2-one
CID 59410145

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine?
The IUPAC name of 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine (CID 158670108) is 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine?
The canonical SMILES for 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine is CCN1CCN(c2ccc([N+](=O)[O-])cc2OC)CC1.COc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine?
The InChIKey is IDVOUBRUCGEOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.C7H6BrNO3/c1-3-14-6-8-15(9-7-14)12-5-4-11(16(17)18)10-13(12)19-2;1-12-7-4-5(9(10)11)2-3-6(7)8/h4-5,10H,3,6-9H2,1-2H3;2-4H,1H3.
What are the key properties of 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine?
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine has a molecular weight of 497.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine is sourced from PubChem (CID 158670108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).