1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H13BrO4 — CID 150667413

IUPAC1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(c2cccc(Br)c2)CC(C(=O)O)=C1
InChIInChI=1S/C15H13BrO4/c1-9-5-10(13(17)18)8-15(7-9,14(19)20)11-3-2-4-12(16)6-11/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyJFDWMCUWCPWQLD-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.13
Rot. Bonds3

About 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150667413) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150667413
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(c2cccc(Br)c2)CC(C(=O)O)=C1
InChIInChI=1S/C15H13BrO4/c1-9-5-10(13(17)18)8-15(7-9,14(19)20)11-3-2-4-12(16)6-11/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyJFDWMCUWCPWQLD-UHFFFAOYSA-N
XLogP3.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic 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

1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174640659
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 59610207
1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151940722
1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151357470
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916
5-(3-bromophenyl)-1-methyl-3-(2,4,6-trimethylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
CID 174886916
1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid
CID 115052218
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150762662

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150667413) is 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(C(=O)O)(c2cccc(Br)c2)CC(C(=O)O)=C1.
What is the InChIKey of 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JFDWMCUWCPWQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-9-5-10(13(17)18)8-15(7-9,14(19)20)11-3-2-4-12(16)6-11/h2-7H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150667413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).