propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate

C9H12N2O3 — CID 22925203

IUPACpropan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCC(C)OC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C9H12N2O3/c1-6(2)14-8(13)5-7(12)9-10-3-4-11-9/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyFEXOAKJZWYVSCE-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.93
Rot. Bonds4

About propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate

propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate (PubChem CID 22925203) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate
PubChem CID22925203
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namepropan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCC(C)OC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C9H12N2O3/c1-6(2)14-8(13)5-7(12)9-10-3-4-11-9/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyFEXOAKJZWYVSCE-UHFFFAOYSA-N
XLogP0.93
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The IUPAC name of propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate (CID 22925203) is propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate is CC(C)OC(=O)CC(=O)c1ncc[nH]1.
What is the InChIKey of propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The InChIKey is FEXOAKJZWYVSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)14-8(13)5-7(12)9-10-3-4-11-9/h3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate has a molecular weight of 196.21 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(1H-imidazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 22925203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).