2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C6H10NO3P — CID 23416114

IUPAC2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILES[C-]#[N+]P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C6H10NO3P/c1-6(2)4-9-11(8,7-3)10-5-6/h4-5H2,1-2H3
InChIKeyOSAPHPLPRQCYFQ-UHFFFAOYSA-N
MW175.12 g/mol
LogP2.09
Rot. Bonds

About 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 23416114) has the molecular formula C6H10NO3P and a molecular weight of 175.12 g/mol. Its IUPAC name is 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID23416114
Molecular FormulaC6H10NO3P
Molecular Weight175.12 g/mol
Exact Mass175.04
IUPAC Name2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILES[C-]#[N+]P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C6H10NO3P/c1-6(2)4-9-11(8,7-3)10-5-6/h4-5H2,1-2H3
InChIKeyOSAPHPLPRQCYFQ-UHFFFAOYSA-N
XLogP2.09
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 23416114) is 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is [C-]#[N+]P1(=O)OCC(C)(C)CO1.
What is the InChIKey of 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is OSAPHPLPRQCYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO3P/c1-6(2)4-9-11(8,7-3)10-5-6/h4-5H2,1-2H3.
What are the key properties of 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 175.12 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 23416114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).