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

C16H17N4O3+ — CID 9195312

IUPAC[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16N4O3/c21-16(13-5-2-1-3-6-13)19-11-9-18(10-12-19)15-14(20(22)23)7-4-8-17-15/h1-8H,9-12H2/p+1
InChIKeyZVBZZSMIIFROER-UHFFFAOYSA-O
MW313.34 g/mol
LogP1.37
Rot. Bonds3

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

[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 9195312) has the molecular formula C16H17N4O3+ and a molecular weight of 313.34 g/mol. Its IUPAC name is [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
PubChem CID9195312
Molecular FormulaC16H17N4O3+
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16N4O3/c21-16(13-5-2-1-3-6-13)19-11-9-18(10-12-19)15-14(20(22)23)7-4-8-17-15/h1-8H,9-12H2/p+1
InChIKeyZVBZZSMIIFROER-UHFFFAOYSA-O
XLogP1.37
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
CID 6930353
2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
CID 7176543
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 9108586
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone (CID 9195312) is [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is ZVBZZSMIIFROER-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O3/c21-16(13-5-2-1-3-6-13)19-11-9-18(10-12-19)15-14(20(22)23)7-4-8-17-15/h1-8H,9-12H2/p+1.
What are the key properties of [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone?
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 313.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 9195312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).