1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride

C11H17Cl2N3O2 — CID 77068306

IUPAC1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
SMILESCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl
InChIInChI=1S/C11H15N3O2.2ClH/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16;;/h2-4,9H,5-8H2,1H3;2*1H
InChIKeyKCYMSMCQDZMZRY-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.19
Rot. Bonds2

About 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride

1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride (PubChem CID 77068306) has the molecular formula C11H17Cl2N3O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
PubChem CID77068306
Molecular FormulaC11H17Cl2N3O2
Molecular Weight294.18 g/mol
Exact Mass293.07
IUPAC Name1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
SMILESCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl
InChIInChI=1S/C11H15N3O2.2ClH/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16;;/h2-4,9H,5-8H2,1H3;2*1H
InChIKeyKCYMSMCQDZMZRY-UHFFFAOYSA-N
XLogP2.19
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride?
The IUPAC name of 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride (CID 77068306) is 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride?
The canonical SMILES for 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride is CN1CCN(c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl.
What is the InChIKey of 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride?
The InChIKey is KCYMSMCQDZMZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.2ClH/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16;;/h2-4,9H,5-8H2,1H3;2*1H.
What are the key properties of 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride?
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride has a molecular weight of 294.18 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride is sourced from PubChem (CID 77068306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).