(4-acetylphenyl) 5-bromopyridine-3-carboxylate

C14H10BrNO3 — CID 3260488

IUPAC(4-acetylphenyl) 5-bromopyridine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H10BrNO3/c1-9(17)10-2-4-13(5-3-10)19-14(18)11-6-12(15)8-16-7-11/h2-8H,1H3
InChIKeyHXQSSRFSSCFJGD-UHFFFAOYSA-N
MW320.14 g/mol
LogP3.27
Rot. Bonds3

About (4-acetylphenyl) 5-bromopyridine-3-carboxylate

(4-acetylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 3260488) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is (4-acetylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID3260488
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Name(4-acetylphenyl) 5-bromopyridine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H10BrNO3/c1-9(17)10-2-4-13(5-3-10)19-14(18)11-6-12(15)8-16-7-11/h2-8H,1H3
InChIKeyHXQSSRFSSCFJGD-UHFFFAOYSA-N
XLogP3.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-pyridinyl)ethanone
CID 820423
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
(5-bromo-3-pyridinyl) 4-chlorobenzoate
CID 177378888
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774
(4-acetylphenyl) 3-methylbenzoate
CID 795319
(2-phenylphenyl) 5-bromopyridine-3-carboxylate
CID 2402613
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (4-acetylphenyl) 5-bromopyridine-3-carboxylate (CID 3260488) is (4-acetylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (4-acetylphenyl) 5-bromopyridine-3-carboxylate is CC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is HXQSSRFSSCFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c1-9(17)10-2-4-13(5-3-10)19-14(18)11-6-12(15)8-16-7-11/h2-8H,1H3.
What are the key properties of (4-acetylphenyl) 5-bromopyridine-3-carboxylate?
(4-acetylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3260488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).