3-phenylprop-2-enoic acid;hydrobromide

C9H9BrO2 — CID 172826551

IUPAC3-phenylprop-2-enoic acid;hydrobromide
SMILESBr.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.BrH/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H
InChIKeyUYBUEVDLUUDYES-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.36
Rot. Bonds2

About 3-phenylprop-2-enoic acid;hydrobromide

3-phenylprop-2-enoic acid;hydrobromide (PubChem CID 172826551) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 3-phenylprop-2-enoic acid;hydrobromide.

Molecular Properties

Compound Name3-phenylprop-2-enoic acid;hydrobromide
PubChem CID172826551
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name3-phenylprop-2-enoic acid;hydrobromide
SMILESBr.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.BrH/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H
InChIKeyUYBUEVDLUUDYES-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enoic acid;hydrobromide?
The IUPAC name of 3-phenylprop-2-enoic acid;hydrobromide (CID 172826551) is 3-phenylprop-2-enoic acid;hydrobromide.
What is the SMILES notation for 3-phenylprop-2-enoic acid;hydrobromide?
The canonical SMILES for 3-phenylprop-2-enoic acid;hydrobromide is Br.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enoic acid;hydrobromide?
The InChIKey is UYBUEVDLUUDYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.BrH/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H.
What are the key properties of 3-phenylprop-2-enoic acid;hydrobromide?
3-phenylprop-2-enoic acid;hydrobromide has a molecular weight of 229.07 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enoic acid;hydrobromide is sourced from PubChem (CID 172826551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).