1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium

C11H15N3O2 — CID 20723203

IUPAC1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
SMILES[CH2-][NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C11H15N3O2/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16/h2-5,12H,1,6-9H2
InChIKeyOUWCLQPTLWTPDJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.09
Rot. Bonds2

About 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium

1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 20723203) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID20723203
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
SMILES[CH2-][NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C11H15N3O2/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16/h2-5,12H,1,6-9H2
InChIKeyOUWCLQPTLWTPDJ-UHFFFAOYSA-N
XLogP0.09
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7150190
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-methanidyl-4-phenylpiperazin-1-ium
CID 20723217
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium (CID 20723203) is 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium is [CH2-][NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is OUWCLQPTLWTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16/h2-5,12H,1,6-9H2.
What are the key properties of 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium?
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 221.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 20723203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).