2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile

C14H17N2OP — CID 141138783

IUPAC2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile
SMILESCCP(=O)(CC)Cc1cc(C#N)c(C)cc1C#N
InChIInChI=1S/C14H17N2OP/c1-4-18(17,5-2)10-14-7-12(8-15)11(3)6-13(14)9-16/h6-7H,4-5,10H2,1-3H3
InChIKeyCQASPLPLRCJLRC-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.64
Rot. Bonds4

About 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile

2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile (PubChem CID 141138783) has the molecular formula C14H17N2OP and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile
PubChem CID141138783
Molecular FormulaC14H17N2OP
Molecular Weight260.28 g/mol
Exact Mass260.11
IUPAC Name2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile
SMILESCCP(=O)(CC)Cc1cc(C#N)c(C)cc1C#N
InChIInChI=1S/C14H17N2OP/c1-4-18(17,5-2)10-14-7-12(8-15)11(3)6-13(14)9-16/h6-7H,4-5,10H2,1-3H3
InChIKeyCQASPLPLRCJLRC-UHFFFAOYSA-N
XLogP3.64
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile?
The IUPAC name of 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile (CID 141138783) is 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile is CCP(=O)(CC)Cc1cc(C#N)c(C)cc1C#N.
What is the InChIKey of 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile?
The InChIKey is CQASPLPLRCJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2OP/c1-4-18(17,5-2)10-14-7-12(8-15)11(3)6-13(14)9-16/h6-7H,4-5,10H2,1-3H3.
What are the key properties of 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile?
2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile has a molecular weight of 260.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylphosphorylmethyl)-5-methylbenzene-1,4-dicarbonitrile is sourced from PubChem (CID 141138783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).