2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid

C9H12N2O4 — CID 23502132

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)6-10-4-5(11-6)7(12)13/h4H,1-3H3,(H,10,11)(H,12,13)
InChIKeyKADZXWYSYYPAIY-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.06
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid (PubChem CID 23502132) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
PubChem CID23502132
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)6-10-4-5(11-6)7(12)13/h4H,1-3H3,(H,10,11)(H,12,13)
InChIKeyKADZXWYSYYPAIY-UHFFFAOYSA-N
XLogP1.06
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid (CID 23502132) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid is CC(C)(C)OC(=O)c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is KADZXWYSYYPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)6-10-4-5(11-6)7(12)13/h4H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 23502132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).