2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid

C8H11N3O2 — CID 105439326

IUPAC2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CNC2)[nH]1
InChIInChI=1S/C8H11N3O2/c12-8(13)6-4-10-7(11-6)1-5-2-9-3-5/h4-5,9H,1-3H2,(H,10,11)(H,12,13)
InChIKeyGKBYIFMKOKSYQM-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.13
Rot. Bonds3

About 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid

2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid (PubChem CID 105439326) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid
PubChem CID105439326
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CNC2)[nH]1
InChIInChI=1S/C8H11N3O2/c12-8(13)6-4-10-7(11-6)1-5-2-9-3-5/h4-5,9H,1-3H2,(H,10,11)(H,12,13)
InChIKeyGKBYIFMKOKSYQM-UHFFFAOYSA-N
XLogP-0.13
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid (CID 105439326) is 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(CC2CNC2)[nH]1.
What is the InChIKey of 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is GKBYIFMKOKSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-8(13)6-4-10-7(11-6)1-5-2-9-3-5/h4-5,9H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid?
2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 105439326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).