4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride

C8H4Cl2N2O — CID 87727762

IUPAC4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride
SMILESN#CCc1cncc(C(=O)Cl)c1Cl
InChIInChI=1S/C8H4Cl2N2O/c9-7-5(1-2-11)3-12-4-6(7)8(10)13/h3-4H,1H2
InChIKeyFQLIGPREQDCTKO-UHFFFAOYSA-N
MW215.04 g/mol
LogP2.18
Rot. Bonds2

About 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride

4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride (PubChem CID 87727762) has the molecular formula C8H4Cl2N2O and a molecular weight of 215.04 g/mol. Its IUPAC name is 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride
PubChem CID87727762
Molecular FormulaC8H4Cl2N2O
Molecular Weight215.04 g/mol
Exact Mass213.97
IUPAC Name4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride
SMILESN#CCc1cncc(C(=O)Cl)c1Cl
InChIInChI=1S/C8H4Cl2N2O/c9-7-5(1-2-11)3-12-4-6(7)8(10)13/h3-4H,1H2
InChIKeyFQLIGPREQDCTKO-UHFFFAOYSA-N
XLogP2.18
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride?
The IUPAC name of 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride (CID 87727762) is 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride.
What is the SMILES notation for 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride?
The canonical SMILES for 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride is N#CCc1cncc(C(=O)Cl)c1Cl.
What is the InChIKey of 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride?
The InChIKey is FQLIGPREQDCTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O/c9-7-5(1-2-11)3-12-4-6(7)8(10)13/h3-4H,1H2.
What are the key properties of 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride?
4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride has a molecular weight of 215.04 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(cyanomethyl)pyridine-3-carbonyl chloride is sourced from PubChem (CID 87727762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).