2-(2,5-dichloro-4-pyridinyl)acetonitrile

C7H4Cl2N2 — CID 84770229

IUPAC2-(2,5-dichloro-4-pyridinyl)acetonitrile
SMILESN#CCc1cc(Cl)ncc1Cl
InChIInChI=1S/C7H4Cl2N2/c8-6-4-11-7(9)3-5(6)1-2-10/h3-4H,1H2
InChIKeyHQLDPZUHWBLZEY-UHFFFAOYSA-N
MW187.03 g/mol
LogP2.45
Rot. Bonds1

About 2-(2,5-dichloro-4-pyridinyl)acetonitrile

2-(2,5-dichloro-4-pyridinyl)acetonitrile (PubChem CID 84770229) has the molecular formula C7H4Cl2N2 and a molecular weight of 187.03 g/mol. Its IUPAC name is 2-(2,5-dichloro-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dichloro-4-pyridinyl)acetonitrile
PubChem CID84770229
Molecular FormulaC7H4Cl2N2
Molecular Weight187.03 g/mol
Exact Mass185.98
IUPAC Name2-(2,5-dichloro-4-pyridinyl)acetonitrile
SMILESN#CCc1cc(Cl)ncc1Cl
InChIInChI=1S/C7H4Cl2N2/c8-6-4-11-7(9)3-5(6)1-2-10/h3-4H,1H2
InChIKeyHQLDPZUHWBLZEY-UHFFFAOYSA-N
XLogP2.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.03
LogP ≤ 52.45
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-(2,5-dichloro-4-pyridinyl)acetonitrile?
The IUPAC name of 2-(2,5-dichloro-4-pyridinyl)acetonitrile (CID 84770229) is 2-(2,5-dichloro-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(2,5-dichloro-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-(2,5-dichloro-4-pyridinyl)acetonitrile is N#CCc1cc(Cl)ncc1Cl.
What is the InChIKey of 2-(2,5-dichloro-4-pyridinyl)acetonitrile?
The InChIKey is HQLDPZUHWBLZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2/c8-6-4-11-7(9)3-5(6)1-2-10/h3-4H,1H2.
What are the key properties of 2-(2,5-dichloro-4-pyridinyl)acetonitrile?
2-(2,5-dichloro-4-pyridinyl)acetonitrile has a molecular weight of 187.03 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-4-pyridinyl)acetonitrile is sourced from PubChem (CID 84770229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).