(4-bromophenyl)methyl pyridine-3-carboxylate

C13H10BrNO2 — CID 887297

IUPAC(4-bromophenyl)methyl pyridine-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C13H10BrNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2
InChIKeyPJUOLTVDWWRULV-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.20
Rot. Bonds3

About (4-bromophenyl)methyl pyridine-3-carboxylate

(4-bromophenyl)methyl pyridine-3-carboxylate (PubChem CID 887297) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is (4-bromophenyl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl pyridine-3-carboxylate
PubChem CID887297
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name(4-bromophenyl)methyl pyridine-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C13H10BrNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2
InChIKeyPJUOLTVDWWRULV-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 (4-bromophenyl)methyl pyridine-3-carboxylate?
The IUPAC name of (4-bromophenyl)methyl pyridine-3-carboxylate (CID 887297) is (4-bromophenyl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl pyridine-3-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl pyridine-3-carboxylate is O=C(OCc1ccc(Br)cc1)c1cccnc1.
What is the InChIKey of (4-bromophenyl)methyl pyridine-3-carboxylate?
The InChIKey is PJUOLTVDWWRULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2.
What are the key properties of (4-bromophenyl)methyl pyridine-3-carboxylate?
(4-bromophenyl)methyl pyridine-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 (4-bromophenyl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 887297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).