3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile

C8H14NO4P — CID 23311369

IUPAC3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile
SMILESCC1OP(=O)(COCCC#N)OC1C
InChIInChI=1S/C8H14NO4P/c1-7-8(2)13-14(10,12-7)6-11-5-3-4-9/h7-8H,3,5-6H2,1-2H3
InChIKeyUQCXTSYQVICDBI-UHFFFAOYSA-N
MW219.18 g/mol
LogP1.89
Rot. Bonds4

About 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile

3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile (PubChem CID 23311369) has the molecular formula C8H14NO4P and a molecular weight of 219.18 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile
PubChem CID23311369
Molecular FormulaC8H14NO4P
Molecular Weight219.18 g/mol
Exact Mass219.07
IUPAC Name3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile
SMILESCC1OP(=O)(COCCC#N)OC1C
InChIInChI=1S/C8H14NO4P/c1-7-8(2)13-14(10,12-7)6-11-5-3-4-9/h7-8H,3,5-6H2,1-2H3
InChIKeyUQCXTSYQVICDBI-UHFFFAOYSA-N
XLogP1.89
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-(2-trimethylsilylethoxy)propanenitrile
CID 175133125
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
3-methoxypropanenitrile
CID 161061289
3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-[[2,4,5-tris(2-cyanoethoxymethyl)cyclohexyl]methoxy]propanenitrile
CID 42630744
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile
CID 125493996
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
3-(2-aminoethoxy)propanenitrile;hydrochloride
CID 86645514

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile?
The IUPAC name of 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile (CID 23311369) is 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile?
The canonical SMILES for 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile is CC1OP(=O)(COCCC#N)OC1C.
What is the InChIKey of 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile?
The InChIKey is UQCXTSYQVICDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO4P/c1-7-8(2)13-14(10,12-7)6-11-5-3-4-9/h7-8H,3,5-6H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile?
3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile has a molecular weight of 219.18 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)methoxy]propanenitrile is sourced from PubChem (CID 23311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).