2-bromo-4-methoxypyridine-3-carbonitrile

C7H5BrN2O — CID 13463293

IUPAC2-bromo-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(Br)c1C#N
InChIInChI=1S/C7H5BrN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
InChIKeyHQAHXRSUIVBUOU-UHFFFAOYSA-N
MW213.03 g/mol
LogP1.72
Rot. Bonds1

About 2-bromo-4-methoxypyridine-3-carbonitrile

2-bromo-4-methoxypyridine-3-carbonitrile (PubChem CID 13463293) has the molecular formula C7H5BrN2O and a molecular weight of 213.03 g/mol. Its IUPAC name is 2-bromo-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-methoxypyridine-3-carbonitrile
PubChem CID13463293
Molecular FormulaC7H5BrN2O
Molecular Weight213.03 g/mol
Exact Mass211.96
IUPAC Name2-bromo-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(Br)c1C#N
InChIInChI=1S/C7H5BrN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
InChIKeyHQAHXRSUIVBUOU-UHFFFAOYSA-N
XLogP1.72
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 2-bromo-4-methoxypyridine-3-carbonitrile (CID 13463293) is 2-bromo-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-4-methoxypyridine-3-carbonitrile is COc1ccnc(Br)c1C#N.
What is the InChIKey of 2-bromo-4-methoxypyridine-3-carbonitrile?
The InChIKey is HQAHXRSUIVBUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3.
What are the key properties of 2-bromo-4-methoxypyridine-3-carbonitrile?
2-bromo-4-methoxypyridine-3-carbonitrile has a molecular weight of 213.03 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 13463293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).