3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid

C11H9NO3 — CID 131333880

IUPAC3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESCc1ccc2oc(C=CC(=O)O)nc2c1
InChIInChI=1S/C11H9NO3/c1-7-2-3-9-8(6-7)12-10(15-9)4-5-11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyYPTWNEHBNOWEQL-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.23
Rot. Bonds2

About 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid

3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid (PubChem CID 131333880) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
PubChem CID131333880
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESCc1ccc2oc(C=CC(=O)O)nc2c1
InChIInChI=1S/C11H9NO3/c1-7-2-3-9-8(6-7)12-10(15-9)4-5-11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyYPTWNEHBNOWEQL-UHFFFAOYSA-N
XLogP2.23
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.23
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

(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84640590
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
2-(2,2-diphenylethenyl)-5-methyl-1,3-benzoxazole
CID 122223407
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
(E)-3-(7-methylquinolin-2-yl)prop-2-enoic acid
CID 68679824
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
CID 158708290
2-[2-(3-methylphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 3914706
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid (CID 131333880) is 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid is Cc1ccc2oc(C=CC(=O)O)nc2c1.
What is the InChIKey of 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The InChIKey is YPTWNEHBNOWEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-2-3-9-8(6-7)12-10(15-9)4-5-11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid?
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid has a molecular weight of 203.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 131333880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).