2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde

C8H12N2O2 — CID 80581508

IUPAC2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde
SMILESCC(C)n1ccn(CC=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-7(2)10-4-3-9(5-6-11)8(10)12/h3-4,6-7H,5H2,1-2H3
InChIKeyKHYUWTCBKAUPFJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.43
Rot. Bonds3

About 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde

2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde (PubChem CID 80581508) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde
PubChem CID80581508
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde
SMILESCC(C)n1ccn(CC=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-7(2)10-4-3-9(5-6-11)8(10)12/h3-4,6-7H,5H2,1-2H3
InChIKeyKHYUWTCBKAUPFJ-UHFFFAOYSA-N
XLogP0.43
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde?
The IUPAC name of 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde (CID 80581508) is 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde is CC(C)n1ccn(CC=O)c1=O.
What is the InChIKey of 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde?
The InChIKey is KHYUWTCBKAUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7(2)10-4-3-9(5-6-11)8(10)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde?
2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde has a molecular weight of 168.20 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetaldehyde is sourced from PubChem (CID 80581508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).