methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate

C14H12BrNO2 — CID 99864587

IUPACmethyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H](Br)c2ccccc2)nc1
InChIInChI=1S/C14H12BrNO2/c1-18-14(17)11-7-8-12(16-9-11)13(15)10-5-3-2-4-6-10/h2-9,13H,1H3/t13-/m1/s1
InChIKeyCRXSKXPEZNWTQQ-CYBMUJFWSA-N
MW306.16 g/mol
LogP3.35
Rot. Bonds3

About methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate

methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate (PubChem CID 99864587) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate
PubChem CID99864587
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Namemethyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H](Br)c2ccccc2)nc1
InChIInChI=1S/C14H12BrNO2/c1-18-14(17)11-7-8-12(16-9-11)13(15)10-5-3-2-4-6-10/h2-9,13H,1H3/t13-/m1/s1
InChIKeyCRXSKXPEZNWTQQ-CYBMUJFWSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(dibromomethyl)pyridine-3-carboxylate;hydrochloride
CID 146048625
methyl 6-(1-hydroxy-2-methylpropyl)pyridine-3-carboxylate
CID 146650272
methyl 6-[[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]pyridine-3-carboxylate
CID 95234467
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
methyl 6-(4-oxo-2,4-diphenylbutyl)pyridine-3-carboxylate
CID 134836490
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894263
ethane;methyl 6-benzamidopyridine-3-carboxylate
CID 91195390
methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate
CID 55991772
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate (CID 99864587) is methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate is COC(=O)c1ccc([C@H](Br)c2ccccc2)nc1.
What is the InChIKey of methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate?
The InChIKey is CRXSKXPEZNWTQQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-18-14(17)11-7-8-12(16-9-11)13(15)10-5-3-2-4-6-10/h2-9,13H,1H3/t13-/m1/s1.
What are the key properties of methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate?
methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate has a molecular weight of 306.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 99864587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).