1-diethoxyphosphoryl-1-isocyanatoethane

C7H14NO4P — CID 10035916

IUPAC1-diethoxyphosphoryl-1-isocyanatoethane
SMILESCCOP(=O)(OCC)C(C)N=C=O
InChIInChI=1S/C7H14NO4P/c1-4-11-13(10,12-5-2)7(3)8-6-9/h7H,4-5H2,1-3H3
InChIKeyKQRTXPQEDBDTNI-UHFFFAOYSA-N
MW207.17 g/mol
LogP1.93
Rot. Bonds6

About 1-diethoxyphosphoryl-1-isocyanatoethane

1-diethoxyphosphoryl-1-isocyanatoethane (PubChem CID 10035916) has the molecular formula C7H14NO4P and a molecular weight of 207.17 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-isocyanatoethane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-isocyanatoethane
PubChem CID10035916
Molecular FormulaC7H14NO4P
Molecular Weight207.17 g/mol
Exact Mass207.07
IUPAC Name1-diethoxyphosphoryl-1-isocyanatoethane
SMILESCCOP(=O)(OCC)C(C)N=C=O
InChIInChI=1S/C7H14NO4P/c1-4-11-13(10,12-5-2)7(3)8-6-9/h7H,4-5H2,1-3H3
InChIKeyKQRTXPQEDBDTNI-UHFFFAOYSA-N
XLogP1.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-diethoxyphosphoryl-1-isocyanatoethane 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 1-diethoxyphosphoryl-1-isocyanatoethane?
The IUPAC name of 1-diethoxyphosphoryl-1-isocyanatoethane (CID 10035916) is 1-diethoxyphosphoryl-1-isocyanatoethane.
What is the SMILES notation for 1-diethoxyphosphoryl-1-isocyanatoethane?
The canonical SMILES for 1-diethoxyphosphoryl-1-isocyanatoethane is CCOP(=O)(OCC)C(C)N=C=O.
What is the InChIKey of 1-diethoxyphosphoryl-1-isocyanatoethane?
The InChIKey is KQRTXPQEDBDTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO4P/c1-4-11-13(10,12-5-2)7(3)8-6-9/h7H,4-5H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1-isocyanatoethane?
1-diethoxyphosphoryl-1-isocyanatoethane has a molecular weight of 207.17 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-isocyanatoethane is sourced from PubChem (CID 10035916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).