4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate

C7H9N3O2 — CID 78435402

IUPAC4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
SMILESO=C([O-])C1Cc2nc[nH]c2C[NH2+]1
InChIInChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)
InChIKeyYCFJXOFFQLPCHD-UHFFFAOYSA-N
MW167.17 g/mol
LogP-2.85
Rot. Bonds1

About 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate

4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate (PubChem CID 78435402) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
PubChem CID78435402
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
SMILESO=C([O-])C1Cc2nc[nH]c2C[NH2+]1
InChIInChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)
InChIKeyYCFJXOFFQLPCHD-UHFFFAOYSA-N
XLogP-2.85
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
The IUPAC name of 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate (CID 78435402) is 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate.
What is the SMILES notation for 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
The canonical SMILES for 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate is O=C([O-])C1Cc2nc[nH]c2C[NH2+]1.
What is the InChIKey of 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
The InChIKey is YCFJXOFFQLPCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate?
4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate has a molecular weight of 167.17 g/mol, XLogP of -2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate is sourced from PubChem (CID 78435402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).