(2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate

C14H12BrNO2 — CID 837053

IUPAC(2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C14H12BrNO2/c1-9-3-4-10(2)13(5-9)18-14(17)11-6-12(15)8-16-7-11/h3-8H,1-2H3
InChIKeyRIVARAJWNMHUSV-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.68
Rot. Bonds2

About (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate

(2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 837053) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID837053
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C14H12BrNO2/c1-9-3-4-10(2)13(5-9)18-14(17)11-6-12(15)8-16-7-11/h3-8H,1-2H3
InChIKeyRIVARAJWNMHUSV-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.68
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 (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate (CID 837053) is (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate is Cc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is RIVARAJWNMHUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-9-3-4-10(2)13(5-9)18-14(17)11-6-12(15)8-16-7-11/h3-8H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
(2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 306.16 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 837053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).