1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C15H16ClN3O3 — CID 1377199

IUPAC1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccccc3Cl)CC2)o1
InChIInChI=1S/C15H16ClN3O3/c16-13-3-1-2-4-14(13)18-9-7-17(8-10-18)11-12-5-6-15(22-12)19(20)21/h1-6H,7-11H2
InChIKeyONBUDKLINWBEKL-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.16
Rot. Bonds4

About 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 1377199) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID1377199
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccccc3Cl)CC2)o1
InChIInChI=1S/C15H16ClN3O3/c16-13-3-1-2-4-14(13)18-9-7-17(8-10-18)11-12-5-6-15(22-12)19(20)21/h1-6H,7-11H2
InChIKeyONBUDKLINWBEKL-UHFFFAOYSA-N
XLogP3.16
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.16
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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Related Compounds

1-(4-Fluorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754118
1-[(5-Nitro-2-furyl)methyl]-4-phenylpiperazine
CID 791226
N-{3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}-5-nitrofuran-2-carboxamide
CID 1088361
N-[3-chloro-4-(pyrrolidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3154698
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3161521
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-nitrofuran-2-carboxamide
CID 3161537
1-(4-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754268
1-(4-Chlorophenyl)-4-(2-furylmethyl)piperazine
CID 764185
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711
N-(2-chlorophenyl)-5-nitro-2-furancarboxamide
CID 844046
1-(2-Chlorophenyl)-4-[(5-methyl-2-furyl)methyl]piperazine
CID 23723071
1-(3-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 791139

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 1377199) is 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3Cl)CC2)o1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is ONBUDKLINWBEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-13-3-1-2-4-14(13)18-9-7-17(8-10-18)11-12-5-6-15(22-12)19(20)21/h1-6H,7-11H2.
What are the key properties of 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 321.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 1377199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).