benzyl 5-bromopyridine-3-carboxylate

C13H10BrNO2 — CID 837051

IUPACbenzyl 5-bromopyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C13H10BrNO2/c14-12-6-11(7-15-8-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyBNHZBWZNPRVCSE-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.20
Rot. Bonds3

About benzyl 5-bromopyridine-3-carboxylate

benzyl 5-bromopyridine-3-carboxylate (PubChem CID 837051) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is benzyl 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromopyridine-3-carboxylate
PubChem CID837051
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Namebenzyl 5-bromopyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C13H10BrNO2/c14-12-6-11(7-15-8-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyBNHZBWZNPRVCSE-UHFFFAOYSA-N
XLogP3.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromopyridine-3-carboxylate?
The IUPAC name of benzyl 5-bromopyridine-3-carboxylate (CID 837051) is benzyl 5-bromopyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-bromopyridine-3-carboxylate?
The canonical SMILES for benzyl 5-bromopyridine-3-carboxylate is O=C(OCc1ccccc1)c1cncc(Br)c1.
What is the InChIKey of benzyl 5-bromopyridine-3-carboxylate?
The InChIKey is BNHZBWZNPRVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c14-12-6-11(7-15-8-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of benzyl 5-bromopyridine-3-carboxylate?
benzyl 5-bromopyridine-3-carboxylate has a molecular weight of 292.13 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 837051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).