1-(2,4-dimethoxy-5-nitrophenyl)piperazine

C12H17N3O4 — CID 4738746

IUPAC1-(2,4-dimethoxy-5-nitrophenyl)piperazine
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1N1CCNCC1
InChIInChI=1S/C12H17N3O4/c1-18-11-8-12(19-2)10(15(16)17)7-9(11)14-5-3-13-4-6-14/h7-8,13H,3-6H2,1-2H3
InChIKeyBDMHCRRHEXYCIB-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.02
Rot. Bonds4

About 1-(2,4-dimethoxy-5-nitrophenyl)piperazine

1-(2,4-dimethoxy-5-nitrophenyl)piperazine (PubChem CID 4738746) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-5-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2,4-dimethoxy-5-nitrophenyl)piperazine
PubChem CID4738746
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(2,4-dimethoxy-5-nitrophenyl)piperazine
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1N1CCNCC1
InChIInChI=1S/C12H17N3O4/c1-18-11-8-12(19-2)10(15(16)17)7-9(11)14-5-3-13-4-6-14/h7-8,13H,3-6H2,1-2H3
InChIKeyBDMHCRRHEXYCIB-UHFFFAOYSA-N
XLogP1.02
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
CID 118639741
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine
CID 18918724
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148
4-methyl-2-nitro-6-piperazin-1-ylphenol
CID 4738823
1-(2-methoxy-4-methylphenyl)piperazine
CID 10488507
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-5-nitrophenyl)piperazine?
The IUPAC name of 1-(2,4-dimethoxy-5-nitrophenyl)piperazine (CID 4738746) is 1-(2,4-dimethoxy-5-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2,4-dimethoxy-5-nitrophenyl)piperazine?
The canonical SMILES for 1-(2,4-dimethoxy-5-nitrophenyl)piperazine is COc1cc(OC)c([N+](=O)[O-])cc1N1CCNCC1.
What is the InChIKey of 1-(2,4-dimethoxy-5-nitrophenyl)piperazine?
The InChIKey is BDMHCRRHEXYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-18-11-8-12(19-2)10(15(16)17)7-9(11)14-5-3-13-4-6-14/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxy-5-nitrophenyl)piperazine?
1-(2,4-dimethoxy-5-nitrophenyl)piperazine has a molecular weight of 267.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-5-nitrophenyl)piperazine is sourced from PubChem (CID 4738746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).