6-(bromomethyl)-3-methoxypyridine-2-carbonitrile

C8H7BrN2O — CID 96536885

IUPAC6-(bromomethyl)-3-methoxypyridine-2-carbonitrile
SMILESCOc1ccc(CBr)nc1C#N
InChIInChI=1S/C8H7BrN2O/c1-12-8-3-2-6(4-9)11-7(8)5-10/h2-3H,4H2,1H3
InChIKeyZSXIZPPHJLBXFM-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.86
Rot. Bonds2

About 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile

6-(bromomethyl)-3-methoxypyridine-2-carbonitrile (PubChem CID 96536885) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-3-methoxypyridine-2-carbonitrile
PubChem CID96536885
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name6-(bromomethyl)-3-methoxypyridine-2-carbonitrile
SMILESCOc1ccc(CBr)nc1C#N
InChIInChI=1S/C8H7BrN2O/c1-12-8-3-2-6(4-9)11-7(8)5-10/h2-3H,4H2,1H3
InChIKeyZSXIZPPHJLBXFM-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-methoxypyridine-2-carbonitrile
CID 22560740
6-amino-3-methoxypyridine-2-carbonitrile
CID 118607484
ethyl 6-cyano-5-methoxypyridine-2-carboxylate
CID 133097463
6-(bromomethyl)-4-(difluoromethyl)-3-methoxypyridine-2-carbonitrile
CID 130077962
3-bromo-6-ethylpyridine-2-carbonitrile
CID 151363520
3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
CID 176569759
6-ethyl-3-methylpyridine-2-carbonitrile
CID 139882538
methyl 2-(6-cyano-5-methyl-2-pyridinyl)acetate
CID 130779463
8-amino-7-methoxyisoquinoline-1-carbonitrile
CID 86130451
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
2-(bromomethyl)quinoline-5-carbonitrile
CID 68857967
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile?
The IUPAC name of 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile (CID 96536885) is 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile is COc1ccc(CBr)nc1C#N.
What is the InChIKey of 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile?
The InChIKey is ZSXIZPPHJLBXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-12-8-3-2-6(4-9)11-7(8)5-10/h2-3H,4H2,1H3.
What are the key properties of 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile?
6-(bromomethyl)-3-methoxypyridine-2-carbonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 96536885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).