1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium

C10H17N3O2S+2 — CID 6920321

IUPAC1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C10H15N3O2S/c1-11-4-6-12(7-5-11)8-9-2-3-10(16-9)13(14)15/h2-3H,4-8H2,1H3/p+2
InChIKeyMONUCAGHYAVLMP-UHFFFAOYSA-P
MW243.33 g/mol
LogP-1.43
Rot. Bonds3

About 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium

1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium (PubChem CID 6920321) has the molecular formula C10H17N3O2S+2 and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium
PubChem CID6920321
Molecular FormulaC10H17N3O2S+2
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C10H15N3O2S/c1-11-4-6-12(7-5-11)8-9-2-3-10(16-9)13(14)15/h2-3H,4-8H2,1H3/p+2
InChIKeyMONUCAGHYAVLMP-UHFFFAOYSA-P
XLogP-1.43
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 763213
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CID 44447173
(R)-6-methyl-2-nitro-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447172
1-[(5-Nitro-2-thienyl)methyl]-4-phenyl-piperazine
CID 127040798
1-Methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
CID 764264
N-ethyl-2-methyl-N-[(5-nitro-2-thienyl)methyl]-2-propen-1-amine
CID 677417
Cambridge id 5421362
CID 757325
1-[(5-Nitro-2-thienyl)methyl]pyrrolidine
CID 2845949
Cambridge id 5429559
CID 2846065
1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
CID 11119493
1-Methyl-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 677232
2-(5-Nitrothiophen-2-yl)piperazine
CID 91310303

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium (CID 6920321) is 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium is C[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium?
The InChIKey is MONUCAGHYAVLMP-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H15N3O2S/c1-11-4-6-12(7-5-11)8-9-2-3-10(16-9)13(14)15/h2-3H,4-8H2,1H3/p+2.
What are the key properties of 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium?
1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium has a molecular weight of 243.33 g/mol, XLogP of -1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(5-nitrothiophen-2-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6920321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).