2-methyl-1,3-benzoxazole-4-carboxylic acid

C9H7NO3 — CID 18354628

IUPAC2-methyl-1,3-benzoxazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C9H7NO3/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h2-4H,1H3,(H,11,12)
InChIKeyMFROEIZTMRFRFV-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.83
Rot. Bonds1

About 2-methyl-1,3-benzoxazole-4-carboxylic acid

2-methyl-1,3-benzoxazole-4-carboxylic acid (PubChem CID 18354628) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-methyl-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3-benzoxazole-4-carboxylic acid
PubChem CID18354628
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-methyl-1,3-benzoxazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C9H7NO3/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h2-4H,1H3,(H,11,12)
InChIKeyMFROEIZTMRFRFV-UHFFFAOYSA-N
XLogP1.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1,3-benzoxazole-4-carboxylic acid (CID 18354628) is 2-methyl-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1,3-benzoxazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-methyl-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is MFROEIZTMRFRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h2-4H,1H3,(H,11,12).
What are the key properties of 2-methyl-1,3-benzoxazole-4-carboxylic acid?
2-methyl-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 177.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 18354628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).