4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile

C18H26N2O6P2 — CID 135072070

IUPAC4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
SMILESCCOP(=O)(Cc1cc(C#N)c(C#N)cc1CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C18H26N2O6P2/c1-5-23-27(21,24-6-2)13-17-9-15(11-19)16(12-20)10-18(17)14-28(22,25-7-3)26-8-4/h9-10H,5-8,13-14H2,1-4H3
InChIKeyFEPJFKCFWZMRML-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.96
Rot. Bonds12

About 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile

4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile (PubChem CID 135072070) has the molecular formula C18H26N2O6P2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
PubChem CID135072070
Molecular FormulaC18H26N2O6P2
Molecular Weight428.36 g/mol
Exact Mass428.13
IUPAC Name4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
SMILESCCOP(=O)(Cc1cc(C#N)c(C#N)cc1CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C18H26N2O6P2/c1-5-23-27(21,24-6-2)13-17-9-15(11-19)16(12-20)10-18(17)14-28(22,25-7-3)26-8-4/h9-10H,5-8,13-14H2,1-4H3
InChIKeyFEPJFKCFWZMRML-UHFFFAOYSA-N
XLogP4.96
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
CID 71387702
3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
CID 166609655
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
CID 59810072
6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 137282642
N-(2-cyano-4-hydroxyphenyl)-4-(diethoxyphosphorylmethyl)benzamide
CID 10786490
2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
CID 89108907
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
CID 126482181
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
1-(diethoxyphosphorylmethyl)phenanthrene
CID 141159184
3-(diethoxyphosphorylmethyl)furan-2-carboxylic acid
CID 18414987
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile (CID 135072070) is 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile is CCOP(=O)(Cc1cc(C#N)c(C#N)cc1CP(=O)(OCC)OCC)OCC.
What is the InChIKey of 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile?
The InChIKey is FEPJFKCFWZMRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6P2/c1-5-23-27(21,24-6-2)13-17-9-15(11-19)16(12-20)10-18(17)14-28(22,25-7-3)26-8-4/h9-10H,5-8,13-14H2,1-4H3.
What are the key properties of 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile?
4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile has a molecular weight of 428.36 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 135072070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).