1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid

C12H15NO4 — CID 63010346

IUPAC1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)C2CCCOC2)cc1C(=O)O
InChIInChI=1S/C12H15NO4/c1-13-6-9(5-10(13)12(15)16)11(14)8-3-2-4-17-7-8/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyGUKZPZXUPDCRLA-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.33
Rot. Bonds3

About 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid

1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid (PubChem CID 63010346) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid
PubChem CID63010346
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid
SMILESCn1cc(C(=O)C2CCCOC2)cc1C(=O)O
InChIInChI=1S/C12H15NO4/c1-13-6-9(5-10(13)12(15)16)11(14)8-3-2-4-17-7-8/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyGUKZPZXUPDCRLA-UHFFFAOYSA-N
XLogP1.33
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid (CID 63010346) is 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid is Cn1cc(C(=O)C2CCCOC2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid?
The InChIKey is GUKZPZXUPDCRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-6-9(5-10(13)12(15)16)11(14)8-3-2-4-17-7-8/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid?
1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(oxane-3-carbonyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 63010346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).