2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile

C13H8Cl2N2 — CID 88841187

IUPAC2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H8Cl2N2/c14-11-5-6-13(15)17-12(11)7-9-3-1-2-4-10(9)8-16/h1-6H,7H2
InChIKeyCDOBCGKNQLQQAL-UHFFFAOYSA-N
MW263.13 g/mol
LogP3.85
Rot. Bonds2

About 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile

2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile (PubChem CID 88841187) has the molecular formula C13H8Cl2N2 and a molecular weight of 263.13 g/mol. Its IUPAC name is 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile
PubChem CID88841187
Molecular FormulaC13H8Cl2N2
Molecular Weight263.13 g/mol
Exact Mass262.01
IUPAC Name2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C13H8Cl2N2/c14-11-5-6-13(15)17-12(11)7-9-3-1-2-4-10(9)8-16/h1-6H,7H2
InChIKeyCDOBCGKNQLQQAL-UHFFFAOYSA-N
XLogP3.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile?
The IUPAC name of 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile (CID 88841187) is 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile is N#Cc1ccccc1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile?
The InChIKey is CDOBCGKNQLQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2/c14-11-5-6-13(15)17-12(11)7-9-3-1-2-4-10(9)8-16/h1-6H,7H2.
What are the key properties of 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile?
2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile has a molecular weight of 263.13 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-2-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 88841187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).