2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid

C11H10ClNO3 — CID 115060993

IUPAC2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)CC1COC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C11H10ClNO3/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyBKLYGUWZSHWEND-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.96
Rot. Bonds3

About 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid

2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid (PubChem CID 115060993) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
PubChem CID115060993
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)CC1COC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C11H10ClNO3/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyBKLYGUWZSHWEND-UHFFFAOYSA-N
XLogP1.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid (CID 115060993) is 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid is O=C(O)CC1COC(c2cccc(Cl)c2)=N1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
The InChIKey is BKLYGUWZSHWEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid has a molecular weight of 239.66 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115060993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).