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

C14H12BrNO2 — CID 3958188

IUPAC(4-ethylphenyl) 5-bromopyridine-3-carboxylate
SMILESCCc1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO2/c1-2-10-3-5-13(6-4-10)18-14(17)11-7-12(15)9-16-8-11/h3-9H,2H2,1H3
InChIKeyQQFBYMLTBFIBJH-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.63
Rot. Bonds3

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

(4-ethylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 3958188) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (4-ethylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID3958188
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(4-ethylphenyl) 5-bromopyridine-3-carboxylate
SMILESCCc1ccc(OC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO2/c1-2-10-3-5-13(6-4-10)18-14(17)11-7-12(15)9-16-8-11/h3-9H,2H2,1H3
InChIKeyQQFBYMLTBFIBJH-UHFFFAOYSA-N
XLogP3.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (4-ethylphenyl) 5-bromopyridine-3-carboxylate (CID 3958188) is (4-ethylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (4-ethylphenyl) 5-bromopyridine-3-carboxylate is CCc1ccc(OC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (4-ethylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is QQFBYMLTBFIBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-2-10-3-5-13(6-4-10)18-14(17)11-7-12(15)9-16-8-11/h3-9H,2H2,1H3.
What are the key properties of (4-ethylphenyl) 5-bromopyridine-3-carboxylate?
(4-ethylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 306.16 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3958188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).