1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium

C17H21FN4O3+2 — CID 9340225

IUPAC1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19FN4O3/c1-25-16-5-4-14(18)11-13(16)12-20-7-9-21(10-8-20)17-15(22(23)24)3-2-6-19-17/h2-6,11H,7-10,12H2,1H3/p+2
InChIKeyFZNYXNVNFJLQMY-UHFFFAOYSA-P
MW348.38 g/mol
LogP0.46
Rot. Bonds5

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium (PubChem CID 9340225) has the molecular formula C17H21FN4O3+2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
PubChem CID9340225
Molecular FormulaC17H21FN4O3+2
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19FN4O3/c1-25-16-5-4-14(18)11-13(16)12-20-7-9-21(10-8-20)17-15(22(23)24)3-2-6-19-17/h2-6,11H,7-10,12H2,1H3/p+2
InChIKeyFZNYXNVNFJLQMY-UHFFFAOYSA-P
XLogP0.46
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.46
H-Bond Donors ≤ 51
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

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9172604
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
CID 112839729
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 7446430
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
CID 47458840

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium (CID 9340225) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium is COc1ccc(F)cc1C[NH+]1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
The InChIKey is FZNYXNVNFJLQMY-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H19FN4O3/c1-25-16-5-4-14(18)11-13(16)12-20-7-9-21(10-8-20)17-15(22(23)24)3-2-6-19-17/h2-6,11H,7-10,12H2,1H3/p+2.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium has a molecular weight of 348.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium is sourced from PubChem (CID 9340225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).