1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine

C14H14ClN3O2S — CID 4695254

IUPAC1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C14H14ClN3O2S/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13-4-5-14(21-13)18(19)20/h1-5,10H,6-9H2
InChIKeyITMLVLWMPCEXHR-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.64
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine

1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine (PubChem CID 4695254) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine
PubChem CID4695254
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C14H14ClN3O2S/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13-4-5-14(21-13)18(19)20/h1-5,10H,6-9H2
InChIKeyITMLVLWMPCEXHR-UHFFFAOYSA-N
XLogP3.64
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.64
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-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine (CID 4695254) is 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine is O=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine?
The InChIKey is ITMLVLWMPCEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13-4-5-14(21-13)18(19)20/h1-5,10H,6-9H2.
What are the key properties of 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine?
1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine has a molecular weight of 323.81 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(5-nitrothiophen-2-yl)piperazine is sourced from PubChem (CID 4695254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).