3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C9H9BrO2 — CID 66915482

IUPAC3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(Br)=CC1
InChIInChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1,3-7H,2H2,(H,11,12)
InChIKeyMLUQNUHUQNCDEL-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.48
Rot. Bonds2

About 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid

3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 66915482) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID66915482
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(Br)=CC1
InChIInChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1,3-7H,2H2,(H,11,12)
InChIKeyMLUQNUHUQNCDEL-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 66915482) is 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid is O=C(O)C=CC1C=CC(Br)=CC1.
What is the InChIKey of 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is MLUQNUHUQNCDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1,3-7H,2H2,(H,11,12).
What are the key properties of 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 229.07 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 66915482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).