1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine

C12H17N3O3 — CID 56777243

IUPAC1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine
SMILESCOc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-13-5-7-14(8-6-13)10-3-4-11(15(16)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMKTFAOFIZMORTQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.36
Rot. Bonds3

About 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine

1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine (PubChem CID 56777243) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine
PubChem CID56777243
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine
SMILESCOc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-13-5-7-14(8-6-13)10-3-4-11(15(16)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMKTFAOFIZMORTQ-UHFFFAOYSA-N
XLogP1.36
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine (CID 56777243) is 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine is COc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine?
The InChIKey is MKTFAOFIZMORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13-5-7-14(8-6-13)10-3-4-11(15(16)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine?
1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine has a molecular weight of 251.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-4-methylpiperazine is sourced from PubChem (CID 56777243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).