2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile

C18H13NO2 — CID 89207039

IUPAC2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
SMILESN#CC(C(=O)C1CO1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13NO2/c19-11-15(18(20)16-12-21-16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,12H2
InChIKeyGBTZTMWNAMDFBP-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.98
Rot. Bonds4

About 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile

2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile (PubChem CID 89207039) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
PubChem CID89207039
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
SMILESN#CC(C(=O)C1CO1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13NO2/c19-11-15(18(20)16-12-21-16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,12H2
InChIKeyGBTZTMWNAMDFBP-UHFFFAOYSA-N
XLogP2.98
TPSA53.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile?
The IUPAC name of 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile (CID 89207039) is 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile.
What is the SMILES notation for 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile?
The canonical SMILES for 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile is N#CC(C(=O)C1CO1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile?
The InChIKey is GBTZTMWNAMDFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c19-11-15(18(20)16-12-21-16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,12H2.
What are the key properties of 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile?
2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile has a molecular weight of 275.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 89207039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).