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

C14H12BrNO2 — CID 18075287

IUPAC(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C14H12BrNO2/c1-9-3-10(2)5-13(4-9)18-14(17)11-6-12(15)8-16-7-11/h3-8H,1-2H3
InChIKeyDEQRGXBAWKRFCY-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.68
Rot. Bonds2

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

(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 18075287) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID18075287
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C14H12BrNO2/c1-9-3-10(2)5-13(4-9)18-14(17)11-6-12(15)8-16-7-11/h3-8H,1-2H3
InChIKeyDEQRGXBAWKRFCY-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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Related Compounds

(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
(5-bromo-3-pyridinyl) 4-chlorobenzoate
CID 177378888
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
(2-phenylphenyl) 5-bromopyridine-3-carboxylate
CID 2402613
3-bromo-5-prop-1-en-2-ylpyridine
CID 86707020
1-(5-bromo-3-pyridinyl)-2-methylpropan-1-one
CID 20782622

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate (CID 18075287) is (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate is Cc1cc(C)cc(OC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is DEQRGXBAWKRFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-9-3-10(2)5-13(4-9)18-14(17)11-6-12(15)8-16-7-11/h3-8H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate?
(3,5-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 (3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 18075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).