3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene

C16H13BrO3 — CID 67764551

IUPAC3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene
SMILESO=C(O)C=Cc1cccc(Br)c1.c1ccc2c(c1)CO2
InChIInChI=1S/C9H7BrO2.C7H6O/c10-8-3-1-2-7(6-8)4-5-9(11)12;1-2-4-7-6(3-1)5-8-7/h1-6H,(H,11,12);1-4H,5H2
InChIKeyCILKTXFDUPEWES-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.13
Rot. Bonds2

About 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene

3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 67764551) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID67764551
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene
SMILESO=C(O)C=Cc1cccc(Br)c1.c1ccc2c(c1)CO2
InChIInChI=1S/C9H7BrO2.C7H6O/c10-8-3-1-2-7(6-8)4-5-9(11)12;1-2-4-7-6(3-1)5-8-7/h1-6H,(H,11,12);1-4H,5H2
InChIKeyCILKTXFDUPEWES-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
(E)-3-(3-bromophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 42904423
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
(E)-3-(3-bromophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919830
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene (CID 67764551) is 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene is O=C(O)C=Cc1cccc(Br)c1.c1ccc2c(c1)CO2.
What is the InChIKey of 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is CILKTXFDUPEWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2.C7H6O/c10-8-3-1-2-7(6-8)4-5-9(11)12;1-2-4-7-6(3-1)5-8-7/h1-6H,(H,11,12);1-4H,5H2.
What are the key properties of 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 333.18 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 67764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).