1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one

C13H14N4O3 — CID 142827420

IUPAC1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14N4O3/c1-2-4-12(18)15-7-9-16(10-8-15)13-11(17(19)20)5-3-6-14-13/h3,5-6H,7-10H2,1H3
InChIKeyDYKIIKDOSNXNDS-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.66
Rot. Bonds2

About 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one

1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one (PubChem CID 142827420) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
PubChem CID142827420
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14N4O3/c1-2-4-12(18)15-7-9-16(10-8-15)13-11(17(19)20)5-3-6-14-13/h3,5-6H,7-10H2,1H3
InChIKeyDYKIIKDOSNXNDS-UHFFFAOYSA-N
XLogP0.66
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827397
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
5-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 75416869
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one (CID 142827420) is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one?
The InChIKey is DYKIIKDOSNXNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-4-12(18)15-7-9-16(10-8-15)13-11(17(19)20)5-3-6-14-13/h3,5-6H,7-10H2,1H3.
What are the key properties of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one?
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one has a molecular weight of 274.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 142827420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).