3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile

C7H5Cl2N3 — CID 105370579

IUPAC3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile
SMILESN#CC(CCl)c1ncncc1Cl
InChIInChI=1S/C7H5Cl2N3/c8-1-5(2-10)7-6(9)3-11-4-12-7/h3-5H,1H2
InChIKeyYJKDOYNZGXFMEO-UHFFFAOYSA-N
MW202.04 g/mol
LogP1.98
Rot. Bonds2

About 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile

3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile (PubChem CID 105370579) has the molecular formula C7H5Cl2N3 and a molecular weight of 202.04 g/mol. Its IUPAC name is 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile
PubChem CID105370579
Molecular FormulaC7H5Cl2N3
Molecular Weight202.04 g/mol
Exact Mass200.99
IUPAC Name3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile
SMILESN#CC(CCl)c1ncncc1Cl
InChIInChI=1S/C7H5Cl2N3/c8-1-5(2-10)7-6(9)3-11-4-12-7/h3-5H,1H2
InChIKeyYJKDOYNZGXFMEO-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile?
The IUPAC name of 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile (CID 105370579) is 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile.
What is the SMILES notation for 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile?
The canonical SMILES for 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile is N#CC(CCl)c1ncncc1Cl.
What is the InChIKey of 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile?
The InChIKey is YJKDOYNZGXFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3/c8-1-5(2-10)7-6(9)3-11-4-12-7/h3-5H,1H2.
What are the key properties of 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile?
3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile has a molecular weight of 202.04 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(5-chloropyrimidin-4-yl)propanenitrile is sourced from PubChem (CID 105370579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).