1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate

C20H20N4O4 — CID 7023786

IUPAC1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccccn23)CC1
InChIInChI=1S/C20H20N4O4/c25-20(26)14-7-10-22(11-8-14)13-17-19(21-18-6-1-2-9-23(17)18)15-4-3-5-16(12-15)24(27)28/h1-6,9,12,14H,7-8,10-11,13H2,(H,25,26)
InChIKeyXKFXTLWAUDSBRQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP0.45
Rot. Bonds5

About 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate

1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7023786) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID7023786
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccccn23)CC1
InChIInChI=1S/C20H20N4O4/c25-20(26)14-7-10-22(11-8-14)13-17-19(21-18-6-1-2-9-23(17)18)15-4-3-5-16(12-15)24(27)28/h1-6,9,12,14H,7-8,10-11,13H2,(H,25,26)
InChIKeyXKFXTLWAUDSBRQ-UHFFFAOYSA-N
XLogP0.45
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(chloromethyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
CID 82029732
1-[(2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146514
1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016683
3-fluoro-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
CID 122403866
2-(3-nitrophenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 2760202
(Z)-3-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908083
[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 46220572
1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
CID 2759949
1-[[6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016696
N-cyclopropyl-3-[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanamide
CID 83289973
2-[3-(azepan-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119524
1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanimine
CID 3867858

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate (CID 7023786) is 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate is O=C([O-])C1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccccn23)CC1.
What is the InChIKey of 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is XKFXTLWAUDSBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-20(26)14-7-10-22(11-8-14)13-17-19(21-18-6-1-2-9-23(17)18)15-4-3-5-16(12-15)24(27)28/h1-6,9,12,14H,7-8,10-11,13H2,(H,25,26).
What are the key properties of 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7023786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).