2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile

C16H14Cl2N4 — CID 162181529

IUPAC2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Cl)nc1.N#CCc1ccc(Cl)nc1
InChIInChI=1S/C9H9ClN2.C7H5ClN2/c1-9(2,6-11)7-3-4-8(10)12-5-7;8-7-2-1-6(3-4-9)5-10-7/h3-5H,1-2H3;1-2,5H,3H2
InChIKeyZPBYZBFQMPHHQT-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.34
Rot. Bonds2

About 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile

2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile (PubChem CID 162181529) has the molecular formula C16H14Cl2N4 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile
PubChem CID162181529
Molecular FormulaC16H14Cl2N4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Cl)nc1.N#CCc1ccc(Cl)nc1
InChIInChI=1S/C9H9ClN2.C7H5ClN2/c1-9(2,6-11)7-3-4-8(10)12-5-7;8-7-2-1-6(3-4-9)5-10-7/h3-5H,1-2H3;1-2,5H,3H2
InChIKeyZPBYZBFQMPHHQT-UHFFFAOYSA-N
XLogP4.34
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-tert-butylphenyl)-3-pyridinyl]acetonitrile
CID 67155708
2-(6-chloro-3-pyridinyl)-2,3-dimethylbutanenitrile
CID 87171702
5-[(4-tert-butylphenoxy)methyl]-2-chloropyridine
CID 28537518
(6-chloro-3-pyridinyl)methyl cyanate
CID 171428640
2-(6-chloro-3-pyridinyl)propan-2-amine
CID 57370214
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
2-[(6-chloro-3-pyridinyl)methyl]-2-prop-2-enylbutanedinitrile
CID 142851378
2-(2-chloro-4-pyridinyl)-2-methylpropanenitrile
CID 131271060
2-[4-[(6-chloro-3-propyl-1,5-naphthyridin-4-yl)methyl]phenyl]-2-methylpropanenitrile
CID 158694209
5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine
CID 43351812
5-[1-bromo-1-(4-chlorophenyl)ethyl]-2-chloropyridine
CID 174385685

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile?
The IUPAC name of 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile (CID 162181529) is 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Cl)nc1.N#CCc1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile?
The InChIKey is ZPBYZBFQMPHHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2.C7H5ClN2/c1-9(2,6-11)7-3-4-8(10)12-5-7;8-7-2-1-6(3-4-9)5-10-7/h3-5H,1-2H3;1-2,5H,3H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile?
2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile has a molecular weight of 333.22 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)acetonitrile;2-(6-chloro-3-pyridinyl)-2-methylpropanenitrile is sourced from PubChem (CID 162181529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).