3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde

C7H6N2O2 — CID 163538186

IUPAC3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde
SMILESC#Cn1c(C=O)cn(C)c1=O
InChIInChI=1S/C7H6N2O2/c1-3-9-6(5-10)4-8(2)7(9)11/h1,4-5H,2H3
InChIKeyDYUOSCCPYKVRAQ-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.56
Rot. Bonds1

About 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde

3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde (PubChem CID 163538186) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde
PubChem CID163538186
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde
SMILESC#Cn1c(C=O)cn(C)c1=O
InChIInChI=1S/C7H6N2O2/c1-3-9-6(5-10)4-8(2)7(9)11/h1,4-5H,2H3
InChIKeyDYUOSCCPYKVRAQ-UHFFFAOYSA-N
XLogP-0.56
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 45087282
3-methyl-2H-imidazole-1,2,4-tricarbaldehyde
CID 57189768
3-methyl-2-oxo-1H-imidazole-5-carbaldehyde
CID 148647274
(4-formyl-3-methyl-2H-imidazol-1-yl)thallium
CID 163887159
1,3-Dimethyl-2-oxo-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 83681681
2-(3,5-Dimethyl-2-oxoimidazol-1-yl)acetaldehyde
CID 112545269

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde?
The IUPAC name of 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde (CID 163538186) is 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde.
What is the SMILES notation for 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde?
The canonical SMILES for 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde is C#Cn1c(C=O)cn(C)c1=O.
What is the InChIKey of 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde?
The InChIKey is DYUOSCCPYKVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-3-9-6(5-10)4-8(2)7(9)11/h1,4-5H,2H3.
What are the key properties of 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde?
3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde has a molecular weight of 150.14 g/mol, XLogP of -0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-2-oxoimidazole-4-carbaldehyde is sourced from PubChem (CID 163538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).