propan-2-yl imidazole-1-carboxylate

C7H10N2O2 — CID 537559

IUPACpropan-2-yl imidazole-1-carboxylate
SMILESCC(C)OC(=O)n1ccnc1
InChIInChI=1S/C7H10N2O2/c1-6(2)11-7(10)9-4-3-8-5-9/h3-6H,1-2H3
InChIKeyUAILNBAKJABHNQ-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.28
Rot. Bonds1

About propan-2-yl imidazole-1-carboxylate

propan-2-yl imidazole-1-carboxylate (PubChem CID 537559) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is propan-2-yl imidazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl imidazole-1-carboxylate
PubChem CID537559
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Namepropan-2-yl imidazole-1-carboxylate
SMILESCC(C)OC(=O)n1ccnc1
InChIInChI=1S/C7H10N2O2/c1-6(2)11-7(10)9-4-3-8-5-9/h3-6H,1-2H3
InChIKeyUAILNBAKJABHNQ-UHFFFAOYSA-N
XLogP1.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl imidazole-1-carboxylate?
The IUPAC name of propan-2-yl imidazole-1-carboxylate (CID 537559) is propan-2-yl imidazole-1-carboxylate.
What is the SMILES notation for propan-2-yl imidazole-1-carboxylate?
The canonical SMILES for propan-2-yl imidazole-1-carboxylate is CC(C)OC(=O)n1ccnc1.
What is the InChIKey of propan-2-yl imidazole-1-carboxylate?
The InChIKey is UAILNBAKJABHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6(2)11-7(10)9-4-3-8-5-9/h3-6H,1-2H3.
What are the key properties of propan-2-yl imidazole-1-carboxylate?
propan-2-yl imidazole-1-carboxylate has a molecular weight of 154.17 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl imidazole-1-carboxylate is sourced from PubChem (CID 537559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).