methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate

C9H7BrN2O2 — CID 131030120

IUPACmethyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc(Br)c1C#N
InChIInChI=1S/C9H7BrN2O2/c1-14-8(13)4-6-2-3-12-9(10)7(6)5-11/h2-3H,4H2,1H3
InChIKeyBKDSCCZIDIYMCF-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate

methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate (PubChem CID 131030120) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
PubChem CID131030120
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namemethyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
SMILESCOC(=O)Cc1ccnc(Br)c1C#N
InChIInChI=1S/C9H7BrN2O2/c1-14-8(13)4-6-2-3-12-9(10)7(6)5-11/h2-3H,4H2,1H3
InChIKeyBKDSCCZIDIYMCF-UHFFFAOYSA-N
XLogP1.43
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.43
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 2-(2-bromo-3-hydroxy-4-pyridinyl)acetate
CID 54401344
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-(3-bromo-2-chloro-4-pyridinyl)acetate
CID 130923502
methyl 2-(3-amino-2-cyano-4-pyridinyl)acetate
CID 130777634
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-[2-bromo-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 171029553
methyl 2-(3-bromo-2-fluoro-4-pyridinyl)acetate
CID 130836925
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-[5-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686064

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate (CID 131030120) is methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate is COC(=O)Cc1ccnc(Br)c1C#N.
What is the InChIKey of methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate?
The InChIKey is BKDSCCZIDIYMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-8(13)4-6-2-3-12-9(10)7(6)5-11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate?
methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate has a molecular weight of 255.07 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate is sourced from PubChem (CID 131030120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).