2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde

C11H12N2O2 — CID 106418161

IUPAC2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccno1
InChIInChI=1S/C11H12N2O2/c1-8-5-10(7-14)9(2)13(8)6-11-3-4-12-15-11/h3-5,7H,6H2,1-2H3
InChIKeyGFQFMARJXIYTPC-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.95
Rot. Bonds3

About 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde (PubChem CID 106418161) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde
PubChem CID106418161
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccno1
InChIInChI=1S/C11H12N2O2/c1-8-5-10(7-14)9(2)13(8)6-11-3-4-12-15-11/h3-5,7H,6H2,1-2H3
InChIKeyGFQFMARJXIYTPC-UHFFFAOYSA-N
XLogP1.95
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.95
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 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde (CID 106418161) is 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1Cc1ccno1.
What is the InChIKey of 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde?
The InChIKey is GFQFMARJXIYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-8-5-10(7-14)9(2)13(8)6-11-3-4-12-15-11/h3-5,7H,6H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde has a molecular weight of 204.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 106418161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).