2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile

C13H13N2O5P — CID 12526671

IUPAC2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile
SMILESCOP(=O)(OC)C(c1ccc2c(c1)OCO2)C(C#N)C#N
InChIInChI=1S/C13H13N2O5P/c1-17-21(16,18-2)13(10(6-14)7-15)9-3-4-11-12(5-9)20-8-19-11/h3-5,10,13H,8H2,1-2H3
InChIKeyWNDWPPPAVCZKMX-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.61
Rot. Bonds5

About 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile

2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile (PubChem CID 12526671) has the molecular formula C13H13N2O5P and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile
PubChem CID12526671
Molecular FormulaC13H13N2O5P
Molecular Weight308.23 g/mol
Exact Mass308.06
IUPAC Name2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile
SMILESCOP(=O)(OC)C(c1ccc2c(c1)OCO2)C(C#N)C#N
InChIInChI=1S/C13H13N2O5P/c1-17-21(16,18-2)13(10(6-14)7-15)9-3-4-11-12(5-9)20-8-19-11/h3-5,10,13H,8H2,1-2H3
InChIKeyWNDWPPPAVCZKMX-UHFFFAOYSA-N
XLogP2.61
TPSA101.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
2-(1,3-benzodioxol-5-yl)-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetonitrile
CID 110350294
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
CID 10336303
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477474
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile (CID 12526671) is 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile is COP(=O)(OC)C(c1ccc2c(c1)OCO2)C(C#N)C#N.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile?
The InChIKey is WNDWPPPAVCZKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O5P/c1-17-21(16,18-2)13(10(6-14)7-15)9-3-4-11-12(5-9)20-8-19-11/h3-5,10,13H,8H2,1-2H3.
What are the key properties of 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile?
2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile has a molecular weight of 308.23 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile is sourced from PubChem (CID 12526671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).