1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone

C17H19N4O3+ — CID 9112317

IUPAC1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3[nH+]cccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H18N4O3/c1-13(22)14-4-6-15(7-5-14)19-9-11-20(12-10-19)17-16(21(23)24)3-2-8-18-17/h2-8H,9-12H2,1H3/p+1
InChIKeyJROSFRWXBNJGHJ-UHFFFAOYSA-O
MW327.36 g/mol
LogP1.94
Rot. Bonds4

About 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 9112317) has the molecular formula C17H19N4O3+ and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID9112317
Molecular FormulaC17H19N4O3+
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3[nH+]cccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H18N4O3/c1-13(22)14-4-6-15(7-5-14)19-9-11-20(12-10-19)17-16(21(23)24)3-2-8-18-17/h2-8H,9-12H2,1H3/p+1
InChIKeyJROSFRWXBNJGHJ-UHFFFAOYSA-O
XLogP1.94
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.94
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'}

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Related Compounds

1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 1376392
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 9108586
2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55942760
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone (CID 9112317) is 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3[nH+]cccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is JROSFRWXBNJGHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O3/c1-13(22)14-4-6-15(7-5-14)19-9-11-20(12-10-19)17-16(21(23)24)3-2-8-18-17/h2-8H,9-12H2,1H3/p+1.
What are the key properties of 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 327.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 9112317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).