3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid

C15H14BrClO4 — CID 151123239

IUPAC3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CC(C(=O)O)(c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C15H14BrClO4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17)3-4-11(10)16/h2-4,6-7H,5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyMSQFBUQEZZMALM-UHFFFAOYSA-N
MW373.63 g/mol
LogP3.87
Rot. Bonds3

About 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid

3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 151123239) has the molecular formula C15H14BrClO4 and a molecular weight of 373.63 g/mol. Its IUPAC name is 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID151123239
Molecular FormulaC15H14BrClO4
Molecular Weight373.63 g/mol
Exact Mass371.98
IUPAC Name3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CC(C(=O)O)(c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C15H14BrClO4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17)3-4-11(10)16/h2-4,6-7H,5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyMSQFBUQEZZMALM-UHFFFAOYSA-N
XLogP3.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 152608127
1-methyl-3-(4-methylsulfonylphenyl)cyclohex-4-ene-1,3-dicarboxylic acid
CID 151445907
1-(2,5-dichlorophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 151317562
1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 151941650
1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150841991
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-bromo-2-chloro-4-fluoro-3-methylbenzene
CID 2736227
1-(2,5-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 83711945
2-(2-bromoanilino)-5-chloro-1,3-dihydroindene-2-carboxylic acid
CID 115349297
8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
CID 83672375

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 151123239) is 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)CC=CC(C(=O)O)(c2cc(Cl)ccc2Br)C1.
What is the InChIKey of 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is MSQFBUQEZZMALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17)3-4-11(10)16/h2-4,6-7H,5,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 373.63 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chlorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 151123239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).