2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde

C6H8N2O2 — CID 80581012

IUPAC2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde
SMILESCn1ccn(CC=O)c1=O
InChIInChI=1S/C6H8N2O2/c1-7-2-3-8(4-5-9)6(7)10/h2-3,5H,4H2,1H3
InChIKeyFLMIMSWBQQBDME-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.61
Rot. Bonds2

About 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde

2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde (PubChem CID 80581012) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde
PubChem CID80581012
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde
SMILESCn1ccn(CC=O)c1=O
InChIInChI=1S/C6H8N2O2/c1-7-2-3-8(4-5-9)6(7)10/h2-3,5H,4H2,1H3
InChIKeyFLMIMSWBQQBDME-UHFFFAOYSA-N
XLogP-0.61
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.61
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-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde (CID 80581012) is 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde is Cn1ccn(CC=O)c1=O.
What is the InChIKey of 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde?
The InChIKey is FLMIMSWBQQBDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-7-2-3-8(4-5-9)6(7)10/h2-3,5H,4H2,1H3.
What are the key properties of 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde?
2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde has a molecular weight of 140.14 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxoimidazol-1-yl)acetaldehyde is sourced from PubChem (CID 80581012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).