3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

C17H13ClN4O2 — CID 162514952

IUPAC3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESN#CCC[n+]1c([O-])c(C(=O)Nc2ccccc2Cl)n2ccccc21
InChIInChI=1S/C17H13ClN4O2/c18-12-6-1-2-7-13(12)20-16(23)15-17(24)22(11-5-9-19)14-8-3-4-10-21(14)15/h1-4,6-8,10H,5,11H2,(H-,20,23,24)
InChIKeyRFFXEURSODFICT-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.12
Rot. Bonds4

About 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 162514952) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID162514952
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESN#CCC[n+]1c([O-])c(C(=O)Nc2ccccc2Cl)n2ccccc21
InChIInChI=1S/C17H13ClN4O2/c18-12-6-1-2-7-13(12)20-16(23)15-17(24)22(11-5-9-19)14-8-3-4-10-21(14)15/h1-4,6-8,10H,5,11H2,(H-,20,23,24)
InChIKeyRFFXEURSODFICT-UHFFFAOYSA-N
XLogP2.12
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-pyridinyl)-1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
CID 162514933
3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile
CID 134278137
[2-(trifluoromethyl)phenyl] 1-(2-cyanoethyl)-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxylate
CID 175184104
N-(2-chlorophenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 46882706
3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278128
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215
N-(2-chlorophenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 137278968
N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide
CID 82531658
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate
CID 137310470
3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278238
N-(2-chlorophenyl)-2-[2-cyanoethyl(ethyl)amino]acetamide
CID 54992430
N-(2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4572245

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (CID 162514952) is 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is N#CCC[n+]1c([O-])c(C(=O)Nc2ccccc2Cl)n2ccccc21.
What is the InChIKey of 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is RFFXEURSODFICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-12-6-1-2-7-13(12)20-16(23)15-17(24)22(11-5-9-19)14-8-3-4-10-21(14)15/h1-4,6-8,10H,5,11H2,(H-,20,23,24).
What are the key properties of 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 340.77 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)carbamoyl]-1-(2-cyanoethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 162514952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).