3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile

C9H9ClN2O — CID 63588572

IUPAC3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile
SMILESCOc1cccc(C(C#N)CCl)n1
InChIInChI=1S/C9H9ClN2O/c1-13-9-4-2-3-8(12-9)7(5-10)6-11/h2-4,7H,5H2,1H3
InChIKeyOQIGSLQSOUTUMY-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.94
Rot. Bonds3

About 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile

3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile (PubChem CID 63588572) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile
PubChem CID63588572
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile
SMILESCOc1cccc(C(C#N)CCl)n1
InChIInChI=1S/C9H9ClN2O/c1-13-9-4-2-3-8(12-9)7(5-10)6-11/h2-4,7H,5H2,1H3
InChIKeyOQIGSLQSOUTUMY-UHFFFAOYSA-N
XLogP1.94
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(6-methoxy-2-pyridinyl)-trimethylsilylmethyl]-trimethylsilane
CID 58835865
2-(6-methoxy-2-pyridinyl)propanedial
CID 89007961
1-(6-methoxy-2-pyridinyl)propan-1-ol
CID 103348126
(2R,3R)-5-hydroxy-3-(6-methoxy-2-pyridinyl)-2-phenylpentanenitrile
CID 125488374
3-chloro-2-pyridazin-3-ylpropanenitrile
CID 63216468
2-amino-1-(6-methoxy-2-pyridinyl)propan-1-ol
CID 82654871
3-(6-methoxy-2-pyridinyl)butan-2-ol
CID 63588761
3-amino-1-(6-methoxy-2-pyridinyl)propane-1,2-diol
CID 170827832
2-(6-methoxy-2-pyridinyl)pentan-3-amine
CID 63587617
1-[hydroxy-(6-methoxy-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
CID 103348695
3-amino-1-(6-methoxy-2-pyridinyl)-2-methylpropan-1-ol
CID 103348723
(1S)-2,2,2-trifluoro-1-(6-methoxy-2-pyridinyl)ethanamine
CID 97296490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile?
The IUPAC name of 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile (CID 63588572) is 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile.
What is the SMILES notation for 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile?
The canonical SMILES for 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile is COc1cccc(C(C#N)CCl)n1.
What is the InChIKey of 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile?
The InChIKey is OQIGSLQSOUTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-13-9-4-2-3-8(12-9)7(5-10)6-11/h2-4,7H,5H2,1H3.
What are the key properties of 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile?
3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile has a molecular weight of 196.64 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(6-methoxy-2-pyridinyl)propanenitrile is sourced from PubChem (CID 63588572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).