2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile

C8H7BrN2O — CID 118993932

IUPAC2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile
SMILESCOc1cnc(Br)c(CC#N)c1
InChIInChI=1S/C8H7BrN2O/c1-12-7-4-6(2-3-10)8(9)11-5-7/h4-5H,2H2,1H3
InChIKeyPFMDPPOYFCEHHQ-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.92
Rot. Bonds2

About 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile

2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile (PubChem CID 118993932) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile
PubChem CID118993932
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile
SMILESCOc1cnc(Br)c(CC#N)c1
InChIInChI=1S/C8H7BrN2O/c1-12-7-4-6(2-3-10)8(9)11-5-7/h4-5H,2H2,1H3
InChIKeyPFMDPPOYFCEHHQ-UHFFFAOYSA-N
XLogP1.92
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-ethyl-5-methoxypyridine
CID 133058032
2-(5-bromo-2-methoxy-4-pyridinyl)acetonitrile
CID 84791196
2-[2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094978
2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetonitrile
CID 130068862
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
2-(5-bromo-2-methyl-4-pyridinyl)acetonitrile
CID 130848882
2-(5-methoxy-1,2-oxazol-4-yl)acetonitrile
CID 84762526
2-(5-bromo-2-methyl-3-pyridinyl)acetonitrile
CID 130153910
2-[2-(3-methoxyphenyl)-3-pyridinyl]acetonitrile
CID 117001889
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile (CID 118993932) is 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile is COc1cnc(Br)c(CC#N)c1.
What is the InChIKey of 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile?
The InChIKey is PFMDPPOYFCEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-12-7-4-6(2-3-10)8(9)11-5-7/h4-5H,2H2,1H3.
What are the key properties of 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile?
2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxy-3-pyridinyl)acetonitrile is sourced from PubChem (CID 118993932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).