(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate

C13H9BrClNO2 — CID 78990394

IUPAC(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cccc(Cl)n1
InChIInChI=1S/C13H9BrClNO2/c14-10-6-4-9(5-7-10)8-18-13(17)11-2-1-3-12(15)16-11/h1-7H,8H2
InChIKeyNJCUZUDCJWMRFM-UHFFFAOYSA-N
MW326.58 g/mol
LogP3.85
Rot. Bonds3

About (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate

(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate (PubChem CID 78990394) has the molecular formula C13H9BrClNO2 and a molecular weight of 326.58 g/mol. Its IUPAC name is (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
PubChem CID78990394
Molecular FormulaC13H9BrClNO2
Molecular Weight326.58 g/mol
Exact Mass324.95
IUPAC Name(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cccc(Cl)n1
InChIInChI=1S/C13H9BrClNO2/c14-10-6-4-9(5-7-10)8-18-13(17)11-2-1-3-12(15)16-11/h1-7H,8H2
InChIKeyNJCUZUDCJWMRFM-UHFFFAOYSA-N
XLogP3.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 78980771
(4-chlorophenyl)methyl quinoline-2-carboxylate
CID 2630806
benzyl 4-bromobenzoate
CID 603177
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
bis(6-chloro-2-pyridinyl)methanone
CID 102384352
oxan-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 55219420
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate (CID 78990394) is (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate is O=C(OCc1ccc(Br)cc1)c1cccc(Cl)n1.
What is the InChIKey of (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate?
The InChIKey is NJCUZUDCJWMRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2/c14-10-6-4-9(5-7-10)8-18-13(17)11-2-1-3-12(15)16-11/h1-7H,8H2.
What are the key properties of (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate?
(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate has a molecular weight of 326.58 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 78990394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).