4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid

C13H9FN2O3 — CID 68587388

IUPAC4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
SMILESCc1c(C(=O)O)c(F)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C13H9FN2O3/c1-5-7(4-15)10-11(9(14)8(5)13(17)18)19-12(16-10)6-2-3-6/h6H,2-3H2,1H3,(H,17,18)
InChIKeyWHKRXHREGPDXRA-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.72
Rot. Bonds2

About 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid

4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid (PubChem CID 68587388) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
PubChem CID68587388
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Name4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
SMILESCc1c(C(=O)O)c(F)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C13H9FN2O3/c1-5-7(4-15)10-11(9(14)8(5)13(17)18)19-12(16-10)6-2-3-6/h6H,2-3H2,1H3,(H,17,18)
InChIKeyWHKRXHREGPDXRA-UHFFFAOYSA-N
XLogP2.72
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid (CID 68587388) is 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid is Cc1c(C(=O)O)c(F)c2oc(C3CC3)nc2c1C#N.
What is the InChIKey of 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WHKRXHREGPDXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c1-5-7(4-15)10-11(9(14)8(5)13(17)18)19-12(16-10)6-2-3-6/h6H,2-3H2,1H3,(H,17,18).
What are the key properties of 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid?
4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 260.22 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 68587388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).