methyl 3-bromo-2-cyanopyridine-4-carboxylate

C8H5BrN2O2 — CID 131187881

IUPACmethyl 3-bromo-2-cyanopyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#N)c1Br
InChIInChI=1S/C8H5BrN2O2/c1-13-8(12)5-2-3-11-6(4-10)7(5)9/h2-3H,1H3
InChIKeyHDMQZBNULSJFIL-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.50
Rot. Bonds1

About methyl 3-bromo-2-cyanopyridine-4-carboxylate

methyl 3-bromo-2-cyanopyridine-4-carboxylate (PubChem CID 131187881) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is methyl 3-bromo-2-cyanopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-cyanopyridine-4-carboxylate
PubChem CID131187881
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Namemethyl 3-bromo-2-cyanopyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#N)c1Br
InChIInChI=1S/C8H5BrN2O2/c1-13-8(12)5-2-3-11-6(4-10)7(5)9/h2-3H,1H3
InChIKeyHDMQZBNULSJFIL-UHFFFAOYSA-N
XLogP1.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-2-cyanopyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-cyanopyridine-4-carboxylate?
The IUPAC name of methyl 3-bromo-2-cyanopyridine-4-carboxylate (CID 131187881) is methyl 3-bromo-2-cyanopyridine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-cyanopyridine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-2-cyanopyridine-4-carboxylate is COC(=O)c1ccnc(C#N)c1Br.
What is the InChIKey of methyl 3-bromo-2-cyanopyridine-4-carboxylate?
The InChIKey is HDMQZBNULSJFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c1-13-8(12)5-2-3-11-6(4-10)7(5)9/h2-3H,1H3.
What are the key properties of methyl 3-bromo-2-cyanopyridine-4-carboxylate?
methyl 3-bromo-2-cyanopyridine-4-carboxylate has a molecular weight of 241.04 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-cyanopyridine-4-carboxylate is sourced from PubChem (CID 131187881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).