5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde

C11H16N2O2 — CID 115025833

IUPAC5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde
SMILESCc1[nH]c(C2(C)CCCCO2)nc1C=O
InChIInChI=1S/C11H16N2O2/c1-8-9(7-14)13-10(12-8)11(2)5-3-4-6-15-11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyKEKXPDMUFDBEQJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.95
Rot. Bonds2

About 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde

5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde (PubChem CID 115025833) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde
PubChem CID115025833
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde
SMILESCc1[nH]c(C2(C)CCCCO2)nc1C=O
InChIInChI=1S/C11H16N2O2/c1-8-9(7-14)13-10(12-8)11(2)5-3-4-6-15-11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyKEKXPDMUFDBEQJ-UHFFFAOYSA-N
XLogP1.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde?
The IUPAC name of 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde (CID 115025833) is 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde is Cc1[nH]c(C2(C)CCCCO2)nc1C=O.
What is the InChIKey of 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde?
The InChIKey is KEKXPDMUFDBEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8-9(7-14)13-10(12-8)11(2)5-3-4-6-15-11/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde?
5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methyloxan-2-yl)-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 115025833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).