2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid

C6H6ClNO3 — CID 174696491

IUPAC2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(CCl)n1
InChIInChI=1S/C6H6ClNO3/c7-2-5-8-4(3-11-5)1-6(9)10/h3H,1-2H2,(H,9,10)
InChIKeyYUFGTCQVKMBLBP-UHFFFAOYSA-N
MW175.57 g/mol
LogP1.04
Rot. Bonds3

About 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid

2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 174696491) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid
PubChem CID174696491
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Name2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(CCl)n1
InChIInChI=1S/C6H6ClNO3/c7-2-5-8-4(3-11-5)1-6(9)10/h3H,1-2H2,(H,9,10)
InChIKeyYUFGTCQVKMBLBP-UHFFFAOYSA-N
XLogP1.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid (CID 174696491) is 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid is O=C(O)Cc1coc(CCl)n1.
What is the InChIKey of 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is YUFGTCQVKMBLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c7-2-5-8-4(3-11-5)1-6(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid?
2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 175.57 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 174696491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).