5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid

C9H14N2O2 — CID 67437969

IUPAC5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid
SMILESCC(C)(C)Cc1cnc(C(=O)O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)4-6-5-10-7(11-6)8(12)13/h5H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyURXZCGMTYFHSPF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.70
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid

5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid (PubChem CID 67437969) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid
PubChem CID67437969
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid
SMILESCC(C)(C)Cc1cnc(C(=O)O)[nH]1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)4-6-5-10-7(11-6)8(12)13/h5H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyURXZCGMTYFHSPF-UHFFFAOYSA-N
XLogP1.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid (CID 67437969) is 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid is CC(C)(C)Cc1cnc(C(=O)O)[nH]1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid?
The InChIKey is URXZCGMTYFHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)4-6-5-10-7(11-6)8(12)13/h5H,4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid?
5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 67437969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).