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

C12H12N4O3 — CID 20763897

IUPAC1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H12N4O3/c1-2-11(17)14-6-8-15(9-7-14)12-10(16(18)19)4-3-5-13-12/h1,3-5H,6-9H2
InChIKeyURQACQIANMGCJJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.27
Rot. Bonds2

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

1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 20763897) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID20763897
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H12N4O3/c1-2-11(17)14-6-8-15(9-7-14)12-10(16(18)19)4-3-5-13-12/h1,3-5H,6-9H2
InChIKeyURQACQIANMGCJJ-UHFFFAOYSA-N
XLogP0.27
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.27
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]but-2-yn-1-one
CID 142827420
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
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
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
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one (CID 20763897) is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is URQACQIANMGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-11(17)14-6-8-15(9-7-14)12-10(16(18)19)4-3-5-13-12/h1,3-5H,6-9H2.
What are the key properties of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 260.25 g/mol, XLogP of 0.27, 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]prop-2-yn-1-one is sourced from PubChem (CID 20763897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).