5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde

C11H12N2O3 — CID 96608530

IUPAC5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde
SMILESCc1c(-c2oncc2C=O)noc1C(C)C
InChIInChI=1S/C11H12N2O3/c1-6(2)10-7(3)9(13-16-10)11-8(5-14)4-12-15-11/h4-6H,1-3H3
InChIKeyCZMIPKZZWHZWFV-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.57
Rot. Bonds3

About 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde

5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde (PubChem CID 96608530) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde
PubChem CID96608530
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde
SMILESCc1c(-c2oncc2C=O)noc1C(C)C
InChIInChI=1S/C11H12N2O3/c1-6(2)10-7(3)9(13-16-10)11-8(5-14)4-12-15-11/h4-6H,1-3H3
InChIKeyCZMIPKZZWHZWFV-UHFFFAOYSA-N
XLogP2.57
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde (CID 96608530) is 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde is Cc1c(-c2oncc2C=O)noc1C(C)C.
What is the InChIKey of 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is CZMIPKZZWHZWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6(2)10-7(3)9(13-16-10)11-8(5-14)4-12-15-11/h4-6H,1-3H3.
What are the key properties of 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde?
5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 220.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 96608530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).