2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile

C14H6Cl2N4O — CID 155552283

IUPAC2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Oc2ncc(Cl)c(Cl)n2)c1
InChIInChI=1S/C14H6Cl2N4O/c15-12-8-19-14(20-13(12)16)21-11-3-1-2-9(5-11)4-10(6-17)7-18/h1-5,8H
InChIKeyDOVPIKAMOQWGNW-UHFFFAOYSA-N
MW317.14 g/mol
LogP4.01
Rot. Bonds3

About 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile

2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile (PubChem CID 155552283) has the molecular formula C14H6Cl2N4O and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile
PubChem CID155552283
Molecular FormulaC14H6Cl2N4O
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Oc2ncc(Cl)c(Cl)n2)c1
InChIInChI=1S/C14H6Cl2N4O/c15-12-8-19-14(20-13(12)16)21-11-3-1-2-9(5-11)4-10(6-17)7-18/h1-5,8H
InChIKeyDOVPIKAMOQWGNW-UHFFFAOYSA-N
XLogP4.01
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile (CID 155552283) is 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(Oc2ncc(Cl)c(Cl)n2)c1.
What is the InChIKey of 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile?
The InChIKey is DOVPIKAMOQWGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2N4O/c15-12-8-19-14(20-13(12)16)21-11-3-1-2-9(5-11)4-10(6-17)7-18/h1-5,8H.
What are the key properties of 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile?
2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile has a molecular weight of 317.14 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4,5-dichloropyrimidin-2-yl)oxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 155552283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).