6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine

C18H20ClN5O2+2 — CID 7023754

IUPAC6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(Cl)cn3c2C[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C18H18ClN5O2/c19-14-3-6-17-21-18(13-1-4-15(5-2-13)24(25)26)16(23(17)11-14)12-22-9-7-20-8-10-22/h1-6,11,20H,7-10,12H2/p+2
InChIKeyURAQBDPWHBKKGJ-UHFFFAOYSA-P
MW373.84 g/mol
LogP0.52
Rot. Bonds4

About 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine

6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine (PubChem CID 7023754) has the molecular formula C18H20ClN5O2+2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
PubChem CID7023754
Molecular FormulaC18H20ClN5O2+2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(Cl)cn3c2C[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C18H18ClN5O2/c19-14-3-6-17-21-18(13-1-4-15(5-2-13)24(25)26)16(23(17)11-14)12-22-9-7-20-8-10-22/h1-6,11,20H,7-10,12H2/p+2
InChIKeyURAQBDPWHBKKGJ-UHFFFAOYSA-P
XLogP0.52
TPSA81.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 50.52
H-Bond Donors ≤ 52
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

6-chloro-2-(4-methoxyphenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7023756
6-methyl-2-(4-methylphenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7023752
2-(4-chlorophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7015422
2-(4-fluorophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7015438
6-chloro-3-(chloromethyl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridine;hydrochloride
CID 67028658
1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016683
[2-(4-bromophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]methanol;hydrochloride
CID 67123064
3-[6-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propan-1-amine
CID 170878850
[6-chloro-2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 39132848
1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 40638712
6-fluoro-2-(4-nitrophenyl)-3-nitrosoimidazo[1,2-a]pyridine
CID 82356743
1-[[6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016696

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine (CID 7023754) is 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine is O=[N+]([O-])c1ccc(-c2nc3ccc(Cl)cn3c2C[NH+]2CC[NH2+]CC2)cc1.
What is the InChIKey of 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine?
The InChIKey is URAQBDPWHBKKGJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H18ClN5O2/c19-14-3-6-17-21-18(13-1-4-15(5-2-13)24(25)26)16(23(17)11-14)12-22-9-7-20-8-10-22/h1-6,11,20H,7-10,12H2/p+2.
What are the key properties of 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine?
6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine has a molecular weight of 373.84 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 7023754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).