1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid

C11H12N2O3 — CID 79113217

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1noc(C)c1Cn1cccc1C(=O)O
InChIInChI=1S/C11H12N2O3/c1-7-9(8(2)16-12-7)6-13-5-3-4-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyYYZSWLPJVRHKRV-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 79113217) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID79113217
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1noc(C)c1Cn1cccc1C(=O)O
InChIInChI=1S/C11H12N2O3/c1-7-9(8(2)16-12-7)6-13-5-3-4-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyYYZSWLPJVRHKRV-UHFFFAOYSA-N
XLogP1.84
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 79113217) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cc1noc(C)c1Cn1cccc1C(=O)O.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is YYZSWLPJVRHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7-9(8(2)16-12-7)6-13-5-3-4-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79113217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).