3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile

C13H9BrN2O — CID 106951430

IUPAC3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1cccc(Br)n1
InChIInChI=1S/C13H9BrN2O/c1-17-12-6-5-9(8-15)7-10(12)11-3-2-4-13(14)16-11/h2-7H,1H3
InChIKeyPTHIVDRXFUHJJC-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.39
Rot. Bonds2

About 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile

3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile (PubChem CID 106951430) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
PubChem CID106951430
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1cccc(Br)n1
InChIInChI=1S/C13H9BrN2O/c1-17-12-6-5-9(8-15)7-10(12)11-3-2-4-13(14)16-11/h2-7H,1H3
InChIKeyPTHIVDRXFUHJJC-UHFFFAOYSA-N
XLogP3.39
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.39
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

4-methoxy-3-[2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 106951518
4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
CID 106951673
3-(6-amino-3,5-dichloro-2-pyridinyl)-4-methoxybenzonitrile
CID 106951535
3-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-4-methoxybenzonitrile
CID 106951503
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514
3-amino-4-[(6-methoxy-2-pyridinyl)oxy]benzonitrile
CID 55213766
3-(5-amino-1,3,4-thiadiazol-2-yl)-4-methoxybenzonitrile
CID 106951468
4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
6-bromo-3-methoxypyridine-2-carbonitrile
CID 22560740
3-[6-(ethylamino)pyrimidin-4-yl]-4-methoxybenzonitrile
CID 106951523
5-methoxynaphthalene-2-carbonitrile
CID 22243517
5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 106950943

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile (CID 106951430) is 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1cccc(Br)n1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile?
The InChIKey is PTHIVDRXFUHJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c1-17-12-6-5-9(8-15)7-10(12)11-3-2-4-13(14)16-11/h2-7H,1H3.
What are the key properties of 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile?
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile has a molecular weight of 289.13 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile is sourced from PubChem (CID 106951430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).