3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile

C11H18N2O4 — CID 23382011

IUPAC3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(CO)(CO)COCCC#N
InChIInChI=1S/C11H18N2O4/c1-13-4-6-17-10-11(7-14,8-15)9-16-5-2-3-12/h14-15H,2,4-10H2
InChIKeyHJSIPPVXESHETK-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.18
Rot. Bonds10

About 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile

3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile (PubChem CID 23382011) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
PubChem CID23382011
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(CO)(CO)COCCC#N
InChIInChI=1S/C11H18N2O4/c1-13-4-6-17-10-11(7-14,8-15)9-16-5-2-3-12/h14-15H,2,4-10H2
InChIKeyHJSIPPVXESHETK-UHFFFAOYSA-N
XLogP-0.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate
CID 23382007
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 89185718
CID 157344657
CID 157344657
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
CID 143800393
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
3-(2,2,3-trifluoropropoxy)propanenitrile
CID 177253506
6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
CID 88914376

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
The IUPAC name of 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile (CID 23382011) is 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile.
What is the SMILES notation for 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
The canonical SMILES for 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile is [C-]#[N+]CCOCC(CO)(CO)COCCC#N.
What is the InChIKey of 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
The InChIKey is HJSIPPVXESHETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-13-4-6-17-10-11(7-14,8-15)9-16-5-2-3-12/h14-15H,2,4-10H2.
What are the key properties of 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile has a molecular weight of 242.27 g/mol, XLogP of -0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile is sourced from PubChem (CID 23382011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).