2-(phenoxymethyl)but-2-enedinitrile

C11H8N2O — CID 67246295

IUPAC2-(phenoxymethyl)but-2-enedinitrile
SMILESN#CC=C(C#N)COc1ccccc1
InChIInChI=1S/C11H8N2O/c12-7-6-10(8-13)9-14-11-4-2-1-3-5-11/h1-6H,9H2
InChIKeyHNLJZCYAJVPJRL-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.04
Rot. Bonds3

About 2-(phenoxymethyl)but-2-enedinitrile

2-(phenoxymethyl)but-2-enedinitrile (PubChem CID 67246295) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(phenoxymethyl)but-2-enedinitrile.

Molecular Properties

Compound Name2-(phenoxymethyl)but-2-enedinitrile
PubChem CID67246295
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-(phenoxymethyl)but-2-enedinitrile
SMILESN#CC=C(C#N)COc1ccccc1
InChIInChI=1S/C11H8N2O/c12-7-6-10(8-13)9-14-11-4-2-1-3-5-11/h1-6H,9H2
InChIKeyHNLJZCYAJVPJRL-UHFFFAOYSA-N
XLogP2.04
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile
CID 102372957
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641
(E)-3-phenoxy-3-phenylprop-2-enenitrile
CID 66560639
N,N-bis(cyanomethyl)-2-phenoxyacetamide
CID 842502
2-phenoxyacetic acid;titanium
CID 174896747
(E)-4-methoxy-3-phenylbut-2-enenitrile
CID 103465888
O-methyl 2-phenoxyethanethioate
CID 154302065
N-[(E)-ethylideneamino]-2-phenoxyacetamide
CID 6533905
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-oxo-3-phenoxypropanoic acid
CID 18994126
2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
CID 3458748
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)but-2-enedinitrile?
The IUPAC name of 2-(phenoxymethyl)but-2-enedinitrile (CID 67246295) is 2-(phenoxymethyl)but-2-enedinitrile.
What is the SMILES notation for 2-(phenoxymethyl)but-2-enedinitrile?
The canonical SMILES for 2-(phenoxymethyl)but-2-enedinitrile is N#CC=C(C#N)COc1ccccc1.
What is the InChIKey of 2-(phenoxymethyl)but-2-enedinitrile?
The InChIKey is HNLJZCYAJVPJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-7-6-10(8-13)9-14-11-4-2-1-3-5-11/h1-6H,9H2.
What are the key properties of 2-(phenoxymethyl)but-2-enedinitrile?
2-(phenoxymethyl)but-2-enedinitrile has a molecular weight of 184.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)but-2-enedinitrile is sourced from PubChem (CID 67246295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).