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

C9H13N3O3 — CID 43143138

IUPAC1-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCNCC2)o1
InChIInChI=1S/C9H13N3O3/c13-12(14)9-2-1-8(15-9)7-11-5-3-10-4-6-11/h1-2,10H,3-7H2
InChIKeyHTZJRCDRFGSLMM-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.59
Rot. Bonds3

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

1-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 43143138) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID43143138
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCNCC2)o1
InChIInChI=1S/C9H13N3O3/c13-12(14)9-2-1-8(15-9)7-11-5-3-10-4-6-11/h1-2,10H,3-7H2
InChIKeyHTZJRCDRFGSLMM-UHFFFAOYSA-N
XLogP0.59
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.59
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-[(5-nitrofuran-2-yl)methyl]azetidin-3-ol
CID 63282386
1-[(5-bromofuran-2-yl)methyl]piperazine
CID 43143137
3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218057
5-(piperazin-1-ylmethyl)furan-2-amine
CID 82503886
1-[(5-ethylfuran-2-yl)methyl]piperazine
CID 62346737
1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031711
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
1-[(5-nitrofuran-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 127041155
1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 63936391
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
3-methyl-1-[(5-nitrofuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 63137556
5-nitro-N-(2-piperazin-1-ylethyl)furan-2-carboxamide;hydrochloride
CID 119445931

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]piperazine (CID 43143138) is 1-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCNCC2)o1.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is HTZJRCDRFGSLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-12(14)9-2-1-8(15-9)7-11-5-3-10-4-6-11/h1-2,10H,3-7H2.
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]piperazine?
1-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 211.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 43143138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).