(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid

C10H7NO3 — CID 82490854

IUPAC(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ncoc2c1
InChIInChI=1S/C10H7NO3/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1-6H,(H,12,13)/b4-2+
InChIKeyHKLKNWRLAZEYBQ-DUXPYHPUSA-N
MW189.17 g/mol
LogP1.93
Rot. Bonds2

About (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid

(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid (PubChem CID 82490854) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
PubChem CID82490854
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ncoc2c1
InChIInChI=1S/C10H7NO3/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1-6H,(H,12,13)/b4-2+
InChIKeyHKLKNWRLAZEYBQ-DUXPYHPUSA-N
XLogP1.93
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.93
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-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
(E)-3-(2-ethyl-1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 131353604
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid
CID 170319853
(E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 118367686
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138543085
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid (CID 82490854) is (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2ncoc2c1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid?
The InChIKey is HKLKNWRLAZEYBQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H7NO3/c12-10(13)4-2-7-1-3-8-9(5-7)14-6-11-8/h1-6H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid?
(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 82490854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).