methyl 6-bromo-4-cyanopyridine-2-carboxylate

C8H5BrN2O2 — CID 131070771

IUPACmethyl 6-bromo-4-cyanopyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#N)cc(Br)n1
InChIInChI=1S/C8H5BrN2O2/c1-13-8(12)6-2-5(4-10)3-7(9)11-6/h2-3H,1H3
InChIKeyNBZGZPMSVSGMEJ-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.50
Rot. Bonds1

About methyl 6-bromo-4-cyanopyridine-2-carboxylate

methyl 6-bromo-4-cyanopyridine-2-carboxylate (PubChem CID 131070771) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is methyl 6-bromo-4-cyanopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-cyanopyridine-2-carboxylate
PubChem CID131070771
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Namemethyl 6-bromo-4-cyanopyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#N)cc(Br)n1
InChIInChI=1S/C8H5BrN2O2/c1-13-8(12)6-2-5(4-10)3-7(9)11-6/h2-3H,1H3
InChIKeyNBZGZPMSVSGMEJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-cyano-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
CID 138584566
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 2-chloro-6-(4-cyano-2,6-dimethylphenoxy)pyrimidine-4-carboxylate
CID 58974943
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 2-bromo-4-cyano-6-sulfanylbenzoate
CID 131010136
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
methyl 4-amino-6-chloro-5-cyanopyridine-2-carboxylate
CID 58685812
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 2-cyano-1-methylimidazole-4-carboxylate
CID 117272797
methyl 4-bromo-6-fluoropyridine-2-carboxylate
CID 122715501

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-cyanopyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-cyanopyridine-2-carboxylate (CID 131070771) is methyl 6-bromo-4-cyanopyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-cyanopyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-cyanopyridine-2-carboxylate is COC(=O)c1cc(C#N)cc(Br)n1.
What is the InChIKey of methyl 6-bromo-4-cyanopyridine-2-carboxylate?
The InChIKey is NBZGZPMSVSGMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c1-13-8(12)6-2-5(4-10)3-7(9)11-6/h2-3H,1H3.
What are the key properties of methyl 6-bromo-4-cyanopyridine-2-carboxylate?
methyl 6-bromo-4-cyanopyridine-2-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 6-bromo-4-cyanopyridine-2-carboxylate is sourced from PubChem (CID 131070771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).