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

C12H17N5O3 — CID 61260513

IUPAC2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O3/c1-9(13)12(18)16-7-5-15(6-8-16)11-10(17(19)20)3-2-4-14-11/h2-4,9H,5-8,13H2,1H3
InChIKeyDNKGUWVWYZALEV-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.01
Rot. Bonds3

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

2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 61260513) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID61260513
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O3/c1-9(13)12(18)16-7-5-15(6-8-16)11-10(17(19)20)3-2-4-14-11/h2-4,9H,5-8,13H2,1H3
InChIKeyDNKGUWVWYZALEV-UHFFFAOYSA-N
XLogP-0.01
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.01
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-2-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one (CID 61260513) is 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one is CC(N)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is DNKGUWVWYZALEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-9(13)12(18)16-7-5-15(6-8-16)11-10(17(19)20)3-2-4-14-11/h2-4,9H,5-8,13H2,1H3.
What are the key properties of 2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one?
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 279.30 g/mol, XLogP of -0.01, 3 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-2-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 61260513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).