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

C10H6BrNO3 — CID 84640590

IUPAC(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2cc(Br)ccc2o1
InChIInChI=1S/C10H6BrNO3/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-5H,(H,13,14)/b4-3+
InChIKeyHFPGCZVJAPQJDV-ONEGZZNKSA-N
MW268.07 g/mol
LogP2.69
Rot. Bonds2

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

(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid (PubChem CID 84640590) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
PubChem CID84640590
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Name(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2cc(Br)ccc2o1
InChIInChI=1S/C10H6BrNO3/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-5H,(H,13,14)/b4-3+
InChIKeyHFPGCZVJAPQJDV-ONEGZZNKSA-N
XLogP2.69
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 52.69
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-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333
4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 59970337
5-bromo-2-[2-(3-fluorophenyl)ethenyl]-1,3-benzoxazole
CID 68895107
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664
2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9446993
N-[(5-bromo-1,3-benzoxazol-2-yl)methyl]propanamide
CID 122158303
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid (CID 84640590) is (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc2cc(Br)ccc2o1.
What is the InChIKey of (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid?
The InChIKey is HFPGCZVJAPQJDV-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H6BrNO3/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-5H,(H,13,14)/b4-3+.
What are the key properties of (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid?
(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid has a molecular weight of 268.07 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84640590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).