1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide

C9H13NO7P2 — CID 170085387

IUPAC1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide
SMILESC#CCOP(=O)(OCC#C)C(=O)NP(=O)(OC)OC
InChIInChI=1S/C9H13NO7P2/c1-5-7-16-18(12,17-8-6-2)9(11)10-19(13,14-3)15-4/h1-2H,7-8H2,3-4H3,(H,10,11,13)
InChIKeyKABGSLACCNCBEA-UHFFFAOYSA-N
MW309.15 g/mol
LogP1.59
Rot. Bonds8

About 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide

1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide (PubChem CID 170085387) has the molecular formula C9H13NO7P2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide.

Molecular Properties

Compound Name1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide
PubChem CID170085387
Molecular FormulaC9H13NO7P2
Molecular Weight309.15 g/mol
Exact Mass309.02
IUPAC Name1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide
SMILESC#CCOP(=O)(OCC#C)C(=O)NP(=O)(OC)OC
InChIInChI=1S/C9H13NO7P2/c1-5-7-16-18(12,17-8-6-2)9(11)10-19(13,14-3)15-4/h1-2H,7-8H2,3-4H3,(H,10,11,13)
InChIKeyKABGSLACCNCBEA-UHFFFAOYSA-N
XLogP1.59
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide?
The IUPAC name of 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide (CID 170085387) is 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide.
What is the SMILES notation for 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide?
The canonical SMILES for 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide is C#CCOP(=O)(OCC#C)C(=O)NP(=O)(OC)OC.
What is the InChIKey of 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide?
The InChIKey is KABGSLACCNCBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7P2/c1-5-7-16-18(12,17-8-6-2)9(11)10-19(13,14-3)15-4/h1-2H,7-8H2,3-4H3,(H,10,11,13).
What are the key properties of 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide?
1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide has a molecular weight of 309.15 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide is sourced from PubChem (CID 170085387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).