2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

C12H20NO4P — CID 10401067

IUPAC2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCCOP(=O)(Cc1nc2c(o1)CCCC2)OCC
InChIInChI=1S/C12H20NO4P/c1-3-15-18(14,16-4-2)9-12-13-10-7-5-6-8-11(10)17-12/h3-9H2,1-2H3
InChIKeyJPPGNECFCRMMDZ-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.32
Rot. Bonds6

About 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 10401067) has the molecular formula C12H20NO4P and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID10401067
Molecular FormulaC12H20NO4P
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC Name2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCCOP(=O)(Cc1nc2c(o1)CCCC2)OCC
InChIInChI=1S/C12H20NO4P/c1-3-15-18(14,16-4-2)9-12-13-10-7-5-6-8-11(10)17-12/h3-9H2,1-2H3
InChIKeyJPPGNECFCRMMDZ-UHFFFAOYSA-N
XLogP3.32
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 10401067) is 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is CCOP(=O)(Cc1nc2c(o1)CCCC2)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is JPPGNECFCRMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO4P/c1-3-15-18(14,16-4-2)9-12-13-10-7-5-6-8-11(10)17-12/h3-9H2,1-2H3.
What are the key properties of 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 273.27 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 10401067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).