1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C15H16ClN3O3 — CID 791139

IUPAC1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C15H16ClN3O3/c16-12-2-1-3-13(10-12)18-8-6-17(7-9-18)11-14-4-5-15(22-14)19(20)21/h1-5,10H,6-9,11H2
InChIKeyOSFWJQQAVXQHHT-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 791139) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID791139
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C15H16ClN3O3/c16-12-2-1-3-13(10-12)18-8-6-17(7-9-18)11-14-4-5-15(22-14)19(20)21/h1-5,10H,6-9,11H2
InChIKeyOSFWJQQAVXQHHT-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-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 844044
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
1-(2-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 1377199
1-(2-Chlorophenyl)-4-[(5-methyl-2-furyl)methyl]piperazine
CID 23723071

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 791139) is 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)o1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is OSFWJQQAVXQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-12-2-1-3-13(10-12)18-8-6-17(7-9-18)11-14-4-5-15(22-14)19(20)21/h1-5,10H,6-9,11H2.
What are the key properties of 1-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(3-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-(3-chlorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 791139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).