2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one

C13H19N5O3 — CID 61260155

IUPAC2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1CCN(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N5O3/c1-2-10(14)13(19)17-7-5-16(6-8-17)11-3-4-15-9-12(11)18(20)21/h3-4,9-10H,2,5-8,14H2,1H3
InChIKeyWCVNHGLHELWGAB-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.38
Rot. Bonds4

About 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one

2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one (PubChem CID 61260155) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one
PubChem CID61260155
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1CCN(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N5O3/c1-2-10(14)13(19)17-7-5-16(6-8-17)11-3-4-15-9-12(11)18(20)21/h3-4,9-10H,2,5-8,14H2,1H3
InChIKeyWCVNHGLHELWGAB-UHFFFAOYSA-N
XLogP0.38
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one (CID 61260155) is 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one is CCC(N)C(=O)N1CCN(c2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one?
The InChIKey is WCVNHGLHELWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-2-10(14)13(19)17-7-5-16(6-8-17)11-3-4-15-9-12(11)18(20)21/h3-4,9-10H,2,5-8,14H2,1H3.
What are the key properties of 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one?
2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one has a molecular weight of 293.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 61260155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).