1-diethylphosphoryl-3-methylbenzene

C11H17OP — CID 796926

IUPAC1-diethylphosphoryl-3-methylbenzene
SMILESCCP(=O)(CC)c1cccc(C)c1
InChIInChI=1S/C11H17OP/c1-4-13(12,5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKeyPIFZSNPCQATVGP-UHFFFAOYSA-N
MW196.23 g/mol
LogP3.02
Rot. Bonds3

About 1-diethylphosphoryl-3-methylbenzene

1-diethylphosphoryl-3-methylbenzene (PubChem CID 796926) has the molecular formula C11H17OP and a molecular weight of 196.23 g/mol. Its IUPAC name is 1-diethylphosphoryl-3-methylbenzene.

Molecular Properties

Compound Name1-diethylphosphoryl-3-methylbenzene
PubChem CID796926
Molecular FormulaC11H17OP
Molecular Weight196.23 g/mol
Exact Mass196.10
IUPAC Name1-diethylphosphoryl-3-methylbenzene
SMILESCCP(=O)(CC)c1cccc(C)c1
InChIInChI=1S/C11H17OP/c1-4-13(12,5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKeyPIFZSNPCQATVGP-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethylphosphoryl-3-methylbenzene?
The IUPAC name of 1-diethylphosphoryl-3-methylbenzene (CID 796926) is 1-diethylphosphoryl-3-methylbenzene.
What is the SMILES notation for 1-diethylphosphoryl-3-methylbenzene?
The canonical SMILES for 1-diethylphosphoryl-3-methylbenzene is CCP(=O)(CC)c1cccc(C)c1.
What is the InChIKey of 1-diethylphosphoryl-3-methylbenzene?
The InChIKey is PIFZSNPCQATVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17OP/c1-4-13(12,5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-diethylphosphoryl-3-methylbenzene?
1-diethylphosphoryl-3-methylbenzene has a molecular weight of 196.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethylphosphoryl-3-methylbenzene is sourced from PubChem (CID 796926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).