2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone

C12H17N3O4 — CID 112689835

IUPAC2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCc1ccc([N+](=O)[O-])o1)N1CCCCC1
InChIInChI=1S/C12H17N3O4/c16-11(14-6-2-1-3-7-14)9-13-8-10-4-5-12(19-10)15(17)18/h4-5,13H,1-3,6-9H2
InChIKeyAGQSFOHTKMZIGK-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.29
Rot. Bonds5

About 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone

2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone (PubChem CID 112689835) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
PubChem CID112689835
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCc1ccc([N+](=O)[O-])o1)N1CCCCC1
InChIInChI=1S/C12H17N3O4/c16-11(14-6-2-1-3-7-14)9-13-8-10-4-5-12(19-10)15(17)18/h4-5,13H,1-3,6-9H2
InChIKeyAGQSFOHTKMZIGK-UHFFFAOYSA-N
XLogP1.29
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.29
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

2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 113242919
2-[(5-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115745353
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771607
N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone (CID 112689835) is 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone is O=C(CNCc1ccc([N+](=O)[O-])o1)N1CCCCC1.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone?
The InChIKey is AGQSFOHTKMZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-11(14-6-2-1-3-7-14)9-13-8-10-4-5-12(19-10)15(17)18/h4-5,13H,1-3,6-9H2.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone?
2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone has a molecular weight of 267.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 112689835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).