2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid

C10H9NO3 — CID 69088021

IUPAC2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(C)nc2c1
InChIInChI=1S/C10H9NO3/c1-5-3-7(10(12)13)9-8(4-5)11-6(2)14-9/h3-4H,1-2H3,(H,12,13)
InChIKeyYOFRZQQCYJAUCY-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.14
Rot. Bonds1

About 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid

2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid (PubChem CID 69088021) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid
PubChem CID69088021
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(C)nc2c1
InChIInChI=1S/C10H9NO3/c1-5-3-7(10(12)13)9-8(4-5)11-6(2)14-9/h3-4H,1-2H3,(H,12,13)
InChIKeyYOFRZQQCYJAUCY-UHFFFAOYSA-N
XLogP2.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid (CID 69088021) is 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid is Cc1cc(C(=O)O)c2oc(C)nc2c1.
What is the InChIKey of 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is YOFRZQQCYJAUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-5-3-7(10(12)13)9-8(4-5)11-6(2)14-9/h3-4H,1-2H3,(H,12,13).
What are the key properties of 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid?
2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 69088021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).