1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine

C15H16FN4O2+ — CID 7085073

IUPAC1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C15H15FN4O2/c16-12-4-1-2-5-13(12)18-8-10-19(11-9-18)15-14(20(21)22)6-3-7-17-15/h1-7H,8-11H2/p+1
InChIKeyYWLSUMTXCMHDMK-UHFFFAOYSA-O
MW303.32 g/mol
LogP1.87
Rot. Bonds3

About 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine

1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine (PubChem CID 7085073) has the molecular formula C15H16FN4O2+ and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
PubChem CID7085073
Molecular FormulaC15H16FN4O2+
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C15H15FN4O2/c16-12-4-1-2-5-13(12)18-8-10-19(11-9-18)15-14(20(21)22)6-3-7-17-15/h1-7H,8-11H2/p+1
InChIKeyYWLSUMTXCMHDMK-UHFFFAOYSA-O
XLogP1.87
TPSA63.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.87
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-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 9108586
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
CID 133294018
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine (CID 7085073) is 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine is O=[N+]([O-])c1ccc[nH+]c1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine?
The InChIKey is YWLSUMTXCMHDMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15FN4O2/c16-12-4-1-2-5-13(12)18-8-10-19(11-9-18)15-14(20(21)22)6-3-7-17-15/h1-7H,8-11H2/p+1.
What are the key properties of 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine?
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine has a molecular weight of 303.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine is sourced from PubChem (CID 7085073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).