4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

C15H13BrO4 — CID 175214208

IUPAC4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CC(c2ccccc2Br)=CC1
InChIInChI=1S/C15H13BrO4/c1-20-14(19)15(13(17)18)8-6-10(7-9-15)11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyUAWWJVMHTBKEIB-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.04
Rot. Bonds3

About 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175214208) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175214208
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C=CC(c2ccccc2Br)=CC1
InChIInChI=1S/C15H13BrO4/c1-20-14(19)15(13(17)18)8-6-10(7-9-15)11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyUAWWJVMHTBKEIB-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
2-methoxycarbonyl-1H-naphthalene-2-carboxylic acid
CID 150453340
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
4-methoxycarbonyl-3H-pyridine-4-carboxylic acid
CID 174866752
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
methyl 3-(2-bromophenyl)-2-fluoroazirine-2-carboxylate
CID 146170149
methyl 1-(2-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 175165492
4-[2-(methoxymethyl)phenyl]cyclohexa-2,4-diene-1,1-diol
CID 175024223
4-(2-bromophenyl)-1,2-dihydropyridine
CID 173278953
[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
CID 162720571
methyl 2-[1-(2-bromophenyl)cyclopropyl]-2-hydroxyacetate
CID 151076035

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (CID 175214208) is 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is COC(=O)C1(C(=O)O)C=CC(c2ccccc2Br)=CC1.
What is the InChIKey of 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UAWWJVMHTBKEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-20-14(19)15(13(17)18)8-6-10(7-9-15)11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175214208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).