2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile

C15H14N2O3 — CID 14893745

IUPAC2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1OCC(COCc2ccccc2)CO1
InChIInChI=1S/C15H14N2O3/c16-6-14(7-17)15-19-10-13(11-20-15)9-18-8-12-4-2-1-3-5-12/h1-5,13H,8-11H2
InChIKeySOSZUYYOLOYJJG-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.12
Rot. Bonds4

About 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile

2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile (PubChem CID 14893745) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile
PubChem CID14893745
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1OCC(COCc2ccccc2)CO1
InChIInChI=1S/C15H14N2O3/c16-6-14(7-17)15-19-10-13(11-20-15)9-18-8-12-4-2-1-3-5-12/h1-5,13H,8-11H2
InChIKeySOSZUYYOLOYJJG-UHFFFAOYSA-N
XLogP2.12
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
2-(cyclopropylmethoxy)ethoxymethylbenzene
CID 54083813
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
4-hydroxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran-3-carbonitrile;platinum
CID 163382703
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile
CID 132555832
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
CID 163898082
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
cis-(1R,3S)-3-(phenylmethoxymethyl)cyclopentan-1-amine
CID 86659751

Frequently Asked Questions

What is the IUPAC name of 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile (CID 14893745) is 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile is N#CC(C#N)=C1OCC(COCc2ccccc2)CO1.
What is the InChIKey of 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile?
The InChIKey is SOSZUYYOLOYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-6-14(7-17)15-19-10-13(11-20-15)9-18-8-12-4-2-1-3-5-12/h1-5,13H,8-11H2.
What are the key properties of 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile?
2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile has a molecular weight of 270.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile is sourced from PubChem (CID 14893745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).