2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid

C9H9N3O2 — CID 70521353

IUPAC2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1c1[nH]cnc1C#N
InChIInChI=1S/C9H9N3O2/c1-9(8(13)14)2-5(9)7-6(3-10)11-4-12-7/h4-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyUKTHGCFBXWGVPZ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.86
Rot. Bonds2

About 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid

2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid (PubChem CID 70521353) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid
PubChem CID70521353
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1c1[nH]cnc1C#N
InChIInChI=1S/C9H9N3O2/c1-9(8(13)14)2-5(9)7-6(3-10)11-4-12-7/h4-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyUKTHGCFBXWGVPZ-UHFFFAOYSA-N
XLogP0.86
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid (CID 70521353) is 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid is CC1(C(=O)O)CC1c1[nH]cnc1C#N.
What is the InChIKey of 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is UKTHGCFBXWGVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-9(8(13)14)2-5(9)7-6(3-10)11-4-12-7/h4-5H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid?
2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1H-imidazol-5-yl)-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70521353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).