1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate

C8H12N2O2 — CID 155669512

IUPAC1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate
SMILESO=C([O-])[N+]12CCCC=C1CNC2
InChIInChI=1S/C8H12N2O2/c11-8(12)10-4-2-1-3-7(10)5-9-6-10/h3,9H,1-2,4-6H2
InChIKeyCFRSMMNWISUZQV-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.62
Rot. Bonds

About 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate

1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate (PubChem CID 155669512) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate
PubChem CID155669512
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate
SMILESO=C([O-])[N+]12CCCC=C1CNC2
InChIInChI=1S/C8H12N2O2/c11-8(12)10-4-2-1-3-7(10)5-9-6-10/h3,9H,1-2,4-6H2
InChIKeyCFRSMMNWISUZQV-UHFFFAOYSA-N
XLogP-0.62
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate?
The IUPAC name of 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate (CID 155669512) is 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate.
What is the SMILES notation for 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate?
The canonical SMILES for 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate is O=C([O-])[N+]12CCCC=C1CNC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate?
The InChIKey is CFRSMMNWISUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-8(12)10-4-2-1-3-7(10)5-9-6-10/h3,9H,1-2,4-6H2.
What are the key properties of 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate?
1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate has a molecular weight of 168.20 g/mol, XLogP of -0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydroimidazo[1,5-a]pyridin-4-ium-4-carboxylate is sourced from PubChem (CID 155669512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).