(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile

C15H12ClN3O — CID 155678386

IUPAC(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Cl)n1
InChIInChI=1S/C15H12ClN3O/c1-10-8-12(4-3-6-17)9-11(2)14(10)20-13-5-7-18-15(16)19-13/h3-5,7-9H,1-2H3/b4-3+
InChIKeyFTMMFUCQINPBPM-ONEGZZNKSA-N
MW285.73 g/mol
LogP4.08
Rot. Bonds3

About (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 155678386) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID155678386
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Cl)n1
InChIInChI=1S/C15H12ClN3O/c1-10-8-12(4-3-6-17)9-11(2)14(10)20-13-5-7-18-15(16)19-13/h3-5,7-9H,1-2H3/b4-3+
InChIKeyFTMMFUCQINPBPM-ONEGZZNKSA-N
XLogP4.08
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 155678386) is (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Cl)n1.
What is the InChIKey of (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is FTMMFUCQINPBPM-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-10-8-12(4-3-6-17)9-11(2)14(10)20-13-5-7-18-15(16)19-13/h3-5,7-9H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 285.73 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 155678386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).