3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid

C9H9BrO3 — CID 87663172

IUPAC3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C1=CC=C(Br)CC1
InChIInChI=1S/C9H9BrO3/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1,3,7-8H,2,4H2,(H,11,12)
InChIKeyOYGYZVBPJQNUHX-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.84
Rot. Bonds2

About 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid

3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid (PubChem CID 87663172) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid
PubChem CID87663172
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C1=CC=C(Br)CC1
InChIInChI=1S/C9H9BrO3/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1,3,7-8H,2,4H2,(H,11,12)
InChIKeyOYGYZVBPJQNUHX-UHFFFAOYSA-N
XLogP1.84
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid (CID 87663172) is 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid is O=C(O)C1OC1C1=CC=C(Br)CC1.
What is the InChIKey of 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid?
The InChIKey is OYGYZVBPJQNUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1,3,7-8H,2,4H2,(H,11,12).
What are the key properties of 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid?
3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid has a molecular weight of 245.07 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid is sourced from PubChem (CID 87663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).