[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate

C15H9N3O2 — CID 89002964

IUPAC[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C15H9N3O2/c1-10(2)15(19)20-13-5-3-11(4-6-13)14(9-18)12(7-16)8-17/h3-6H,1H2,2H3
InChIKeyIUWRTFNOLUJTJL-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.49
Rot. Bonds3

About [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate

[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate (PubChem CID 89002964) has the molecular formula C15H9N3O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
PubChem CID89002964
Molecular FormulaC15H9N3O2
Molecular Weight263.26 g/mol
Exact Mass263.07
IUPAC Name[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C15H9N3O2/c1-10(2)15(19)20-13-5-3-11(4-6-13)14(9-18)12(7-16)8-17/h3-6H,1H2,2H3
InChIKeyIUWRTFNOLUJTJL-UHFFFAOYSA-N
XLogP2.49
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.49
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
CID 66649761
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
CID 69301341
[4-(2-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 139968498

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate (CID 89002964) is [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is IUWRTFNOLUJTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2/c1-10(2)15(19)20-13-5-3-11(4-6-13)14(9-18)12(7-16)8-17/h3-6H,1H2,2H3.
What are the key properties of [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate?
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 263.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89002964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).