4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

C8H9BrO4 — CID 150621406

IUPAC4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(OBr)C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9BrO4/c1-12-8(13-9)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyIVZIZLAZPNSLET-UHFFFAOYSA-N
MW249.06 g/mol
LogP1.63
Rot. Bonds3

About 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 150621406) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID150621406
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Name4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(OBr)C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9BrO4/c1-12-8(13-9)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyIVZIZLAZPNSLET-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate
CID 175180535
1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 67461946
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
2-benzyl-5,5-dimethoxycyclohexa-1,3-diene
CID 25066529
2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
CID 168727314
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
4-amino-4-[2-(diethylamino)ethyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 154212959
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
CID 152779609
4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 141085940
4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 141231379
1-[4-amino-4-(2-bromoethoxy)cyclohexa-1,5-dien-1-yl]ethanone
CID 156702901

Frequently Asked Questions

What is the IUPAC name of 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (CID 150621406) is 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is COC1(OBr)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is IVZIZLAZPNSLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-12-8(13-9)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 249.06 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 150621406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).