(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate

C13H9BrClNO2 — CID 31959599

IUPAC(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)Oc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C13H9BrClNO2/c1-8-3-2-4-11(16-8)13(17)18-12-6-5-9(15)7-10(12)14/h2-7H,1H3
InChIKeyKBKGGRMQMOKBLV-UHFFFAOYSA-N
MW326.58 g/mol
LogP4.03
Rot. Bonds2

About (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate

(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate (PubChem CID 31959599) has the molecular formula C13H9BrClNO2 and a molecular weight of 326.58 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate
PubChem CID31959599
Molecular FormulaC13H9BrClNO2
Molecular Weight326.58 g/mol
Exact Mass324.95
IUPAC Name(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)Oc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C13H9BrClNO2/c1-8-3-2-4-11(16-8)13(17)18-12-6-5-9(15)7-10(12)14/h2-7H,1H3
InChIKeyKBKGGRMQMOKBLV-UHFFFAOYSA-N
XLogP4.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 65321217
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
N-(3-chlorophenyl)-6-methylpyridine-2-carboxamide
CID 31698646
2-(3-bromo-4-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 63555057
6-methylpyridine-2-carbonyl iodide
CID 154552361
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
N-(5-bromo-2-methoxyphenyl)-6-methylpyridine-2-carboxamide
CID 47317681
2-(3-chlorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 55221466
(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 16551335
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
CID 26213000
methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
CID 70193187
(4-cyanophenyl) 6-methylpyridine-2-carboxylate
CID 31704187

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate?
The IUPAC name of (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate (CID 31959599) is (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate is Cc1cccc(C(=O)Oc2ccc(Cl)cc2Br)n1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate?
The InChIKey is KBKGGRMQMOKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2/c1-8-3-2-4-11(16-8)13(17)18-12-6-5-9(15)7-10(12)14/h2-7H,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate?
(2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate has a molecular weight of 326.58 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 6-methylpyridine-2-carboxylate is sourced from PubChem (CID 31959599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).