3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid

C6H4ClNO3 — CID 54306961

IUPAC3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)no1
InChIInChI=1S/C6H4ClNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h1-3H,(H,9,10)
InChIKeySIEZRBMEOIIOCO-UHFFFAOYSA-N
MW173.56 g/mol
LogP1.43
Rot. Bonds2

About 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid

3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid (PubChem CID 54306961) has the molecular formula C6H4ClNO3 and a molecular weight of 173.56 g/mol. Its IUPAC name is 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
PubChem CID54306961
Molecular FormulaC6H4ClNO3
Molecular Weight173.56 g/mol
Exact Mass172.99
IUPAC Name3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)no1
InChIInChI=1S/C6H4ClNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h1-3H,(H,9,10)
InChIKeySIEZRBMEOIIOCO-UHFFFAOYSA-N
XLogP1.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorofuran-2-yl)prop-2-enoic acid
CID 131855397
3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid
CID 53401722
(E)-3-(6-chloropyridazin-3-yl)prop-2-enoic acid
CID 89103821
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
CID 134562784
3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
CID 175232867
(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
CID 68877521
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781341
3,6-dichloropyridazine;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
CID 159829853

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid (CID 54306961) is 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)no1.
What is the InChIKey of 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid?
The InChIKey is SIEZRBMEOIIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h1-3H,(H,9,10).
What are the key properties of 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid?
3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid has a molecular weight of 173.56 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 54306961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).