1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine

C15H19N3O3 — CID 170868329

IUPAC1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine
SMILESO=[N+]([O-])c1ccc2oc(CCCN3CCNCC3)cc2c1
InChIInChI=1S/C15H19N3O3/c19-18(20)13-3-4-15-12(10-13)11-14(21-15)2-1-7-17-8-5-16-6-9-17/h3-4,10-11,16H,1-2,5-9H2
InChIKeyXANIIDQHDNXZTD-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.18
Rot. Bonds5

About 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine

1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine (PubChem CID 170868329) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine.

Molecular Properties

Compound Name1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine
PubChem CID170868329
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine
SMILESO=[N+]([O-])c1ccc2oc(CCCN3CCNCC3)cc2c1
InChIInChI=1S/C15H19N3O3/c19-18(20)13-3-4-15-12(10-13)11-14(21-15)2-1-7-17-8-5-16-6-9-17/h3-4,10-11,16H,1-2,5-9H2
InChIKeyXANIIDQHDNXZTD-UHFFFAOYSA-N
XLogP2.18
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
CID 174561266
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
4-[3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]propyl]morpholine
CID 170871274
1-[3-(5-methylfuran-2-yl)propyl]piperazine
CID 82161568
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415
1-[(5-nitrofuran-2-yl)methyl]piperazine
CID 43143138
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
1-[3-(1-benzofuran-2-yl)propyl]-4-methylpiperazine
CID 170864315
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine?
The IUPAC name of 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine (CID 170868329) is 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine.
What is the SMILES notation for 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine?
The canonical SMILES for 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine is O=[N+]([O-])c1ccc2oc(CCCN3CCNCC3)cc2c1.
What is the InChIKey of 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine?
The InChIKey is XANIIDQHDNXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-18(20)13-3-4-15-12(10-13)11-14(21-15)2-1-7-17-8-5-16-6-9-17/h3-4,10-11,16H,1-2,5-9H2.
What are the key properties of 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine?
1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine has a molecular weight of 289.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine is sourced from PubChem (CID 170868329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).