(5-bromo-3-pyridinyl) benzoate

C12H8BrNO2 — CID 177378883

IUPAC(5-bromo-3-pyridinyl) benzoate
SMILESO=C(Oc1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C12H8BrNO2/c13-10-6-11(8-14-7-10)16-12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyPJYYUOVOBKMJPH-UHFFFAOYSA-N
MW278.11 g/mol
LogP3.06
Rot. Bonds2

About (5-bromo-3-pyridinyl) benzoate

(5-bromo-3-pyridinyl) benzoate (PubChem CID 177378883) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl) benzoate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl) benzoate
PubChem CID177378883
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name(5-bromo-3-pyridinyl) benzoate
SMILESO=C(Oc1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C12H8BrNO2/c13-10-6-11(8-14-7-10)16-12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyPJYYUOVOBKMJPH-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pyridin-3-yl 3-chlorobenzoate
CID 943638
3-Bromophenyl nicotinate
CID 3238017
5-Chloropyridin-3-yl 4-chlorobenzoate
CID 16202740
5-Chloropyridin-3-yl 3-methoxybenzoate
CID 16204324
4-Ethylphenyl 5-bromonicotinate
CID 3958188
4-Bromophenyl nicotinate
CID 5183714
3,4-Dimethylbenzoic acid (6-methyl-3-pyridinyl) ester
CID 3242485
3-(3-Pyridinyl)-2H-1-benzopyran-2-one
CID 13278
Phenyl Isonicotinate
CID 571548
2,5-Dimethylphenyl5-bromonicotinate
CID 837053
3-Pyridinyl 4-methoxybenzoate
CID 1120962
4-[(Pentyloxy)carbonyl]phenyl 5-bromonicotinate
CID 3947313

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl) benzoate?
The IUPAC name of (5-bromo-3-pyridinyl) benzoate (CID 177378883) is (5-bromo-3-pyridinyl) benzoate.
What is the SMILES notation for (5-bromo-3-pyridinyl) benzoate?
The canonical SMILES for (5-bromo-3-pyridinyl) benzoate is O=C(Oc1cncc(Br)c1)c1ccccc1.
What is the InChIKey of (5-bromo-3-pyridinyl) benzoate?
The InChIKey is PJYYUOVOBKMJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c13-10-6-11(8-14-7-10)16-12(15)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (5-bromo-3-pyridinyl) benzoate?
(5-bromo-3-pyridinyl) benzoate has a molecular weight of 278.11 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl) benzoate is sourced from PubChem (CID 177378883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).