(5-bromo-3-pyridinyl) 4-chlorobenzoate

C12H7BrClNO2 — CID 177378888

IUPAC(5-bromo-3-pyridinyl) 4-chlorobenzoate
SMILESO=C(Oc1cncc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C12H7BrClNO2/c13-9-5-11(7-15-6-9)17-12(16)8-1-3-10(14)4-2-8/h1-7H
InChIKeySDOQULAQBJFFCZ-UHFFFAOYSA-N
MW312.55 g/mol
LogP3.72
Rot. Bonds2

About (5-bromo-3-pyridinyl) 4-chlorobenzoate

(5-bromo-3-pyridinyl) 4-chlorobenzoate (PubChem CID 177378888) has the molecular formula C12H7BrClNO2 and a molecular weight of 312.55 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl) 4-chlorobenzoate
PubChem CID177378888
Molecular FormulaC12H7BrClNO2
Molecular Weight312.55 g/mol
Exact Mass310.93
IUPAC Name(5-bromo-3-pyridinyl) 4-chlorobenzoate
SMILESO=C(Oc1cncc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C12H7BrClNO2/c13-9-5-11(7-15-6-9)17-12(16)8-1-3-10(14)4-2-8/h1-7H
InChIKeySDOQULAQBJFFCZ-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-pyridinyl) 3-(4-chlorophenyl)-2-methylbutanoate
CID 174724919
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
(5-chloro-3-pyridinyl) 4-pyridin-3-ylbenzoate
CID 177378862
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
CID 145367175
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
chloro 4-chlorobenzoate
CID 67325757
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl) 4-chlorobenzoate?
The IUPAC name of (5-bromo-3-pyridinyl) 4-chlorobenzoate (CID 177378888) is (5-bromo-3-pyridinyl) 4-chlorobenzoate.
What is the SMILES notation for (5-bromo-3-pyridinyl) 4-chlorobenzoate?
The canonical SMILES for (5-bromo-3-pyridinyl) 4-chlorobenzoate is O=C(Oc1cncc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of (5-bromo-3-pyridinyl) 4-chlorobenzoate?
The InChIKey is SDOQULAQBJFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO2/c13-9-5-11(7-15-6-9)17-12(16)8-1-3-10(14)4-2-8/h1-7H.
What are the key properties of (5-bromo-3-pyridinyl) 4-chlorobenzoate?
(5-bromo-3-pyridinyl) 4-chlorobenzoate has a molecular weight of 312.55 g/mol, XLogP of 3.72, 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) 4-chlorobenzoate is sourced from PubChem (CID 177378888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).