2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid

C12H10ClNO3 — CID 53225038

IUPAC2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
SMILESCc1noc(C)c1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H10ClNO3/c1-6-11(7(2)17-14-6)8-3-4-9(12(15)16)10(13)5-8/h3-5H,1-2H3,(H,15,16)
InChIKeyBYPDUYOPGYWHHC-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.31
Rot. Bonds2

About 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid

2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid (PubChem CID 53225038) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
PubChem CID53225038
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
SMILESCc1noc(C)c1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H10ClNO3/c1-6-11(7(2)17-14-6)8-3-4-9(12(15)16)10(13)5-8/h3-5H,1-2H3,(H,15,16)
InChIKeyBYPDUYOPGYWHHC-UHFFFAOYSA-N
XLogP3.31
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid (CID 53225038) is 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid is Cc1noc(C)c1-c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
The InChIKey is BYPDUYOPGYWHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-6-11(7(2)17-14-6)8-3-4-9(12(15)16)10(13)5-8/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid?
2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid has a molecular weight of 251.67 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid is sourced from PubChem (CID 53225038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).