2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid

C13H10N2O3 — CID 138543177

IUPAC2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCn1ccc(-c2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C13H10N2O3/c1-15-5-4-9(7-15)12-14-10-3-2-8(13(16)17)6-11(10)18-12/h2-7H,1H3,(H,16,17)
InChIKeyWMRMIGJCEWUEGK-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.53
Rot. Bonds2

About 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid

2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 138543177) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID138543177
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCn1ccc(-c2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C13H10N2O3/c1-15-5-4-9(7-15)12-14-10-3-2-8(13(16)17)6-11(10)18-12/h2-7H,1H3,(H,16,17)
InChIKeyWMRMIGJCEWUEGK-UHFFFAOYSA-N
XLogP2.53
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid (CID 138543177) is 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid is Cn1ccc(-c2nc3ccc(C(=O)O)cc3o2)c1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WMRMIGJCEWUEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-15-5-4-9(7-15)12-14-10-3-2-8(13(16)17)6-11(10)18-12/h2-7H,1H3,(H,16,17).
What are the key properties of 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 138543177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).