4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid

C13H14BrNO2 — CID 86692523

IUPAC4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(Br)cnc1C1=CCC(C(=O)O)CC1
InChIInChI=1S/C13H14BrNO2/c1-8-6-11(14)7-15-12(8)9-2-4-10(5-3-9)13(16)17/h2,6-7,10H,3-5H2,1H3,(H,16,17)
InChIKeyOPLRKJTZSVXARH-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.42
Rot. Bonds2

About 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid

4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 86692523) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID86692523
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(Br)cnc1C1=CCC(C(=O)O)CC1
InChIInChI=1S/C13H14BrNO2/c1-8-6-11(14)7-15-12(8)9-2-4-10(5-3-9)13(16)17/h2,6-7,10H,3-5H2,1H3,(H,16,17)
InChIKeyOPLRKJTZSVXARH-UHFFFAOYSA-N
XLogP3.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-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

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid (CID 86692523) is 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid is Cc1cc(Br)cnc1C1=CCC(C(=O)O)CC1.
What is the InChIKey of 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OPLRKJTZSVXARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8-6-11(14)7-15-12(8)9-2-4-10(5-3-9)13(16)17/h2,6-7,10H,3-5H2,1H3,(H,16,17).
What are the key properties of 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid?
4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 296.16 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methyl-2-pyridinyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 86692523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).