2,3-diethoxy-2-hydroxypropanenitrile

C7H13NO3 — CID 88744679

IUPAC2,3-diethoxy-2-hydroxypropanenitrile
SMILESCCOCC(O)(C#N)OCC
InChIInChI=1S/C7H13NO3/c1-3-10-6-7(9,5-8)11-4-2/h9H,3-4,6H2,1-2H3
InChIKeyNAYAXEWGGGGWCN-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.27
Rot. Bonds5

About 2,3-diethoxy-2-hydroxypropanenitrile

2,3-diethoxy-2-hydroxypropanenitrile (PubChem CID 88744679) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2,3-diethoxy-2-hydroxypropanenitrile.

Molecular Properties

Compound Name2,3-diethoxy-2-hydroxypropanenitrile
PubChem CID88744679
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name2,3-diethoxy-2-hydroxypropanenitrile
SMILESCCOCC(O)(C#N)OCC
InChIInChI=1S/C7H13NO3/c1-3-10-6-7(9,5-8)11-4-2/h9H,3-4,6H2,1-2H3
InChIKeyNAYAXEWGGGGWCN-UHFFFAOYSA-N
XLogP0.27
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-cyano-1,2-diethoxyethyl)phosphonic acid
CID 154141243
1-(dimethylamino)-1,2-diethoxyethanol
CID 87239515
1,2-diethoxy-1-prop-2-enoxyethanol
CID 155338451
ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate
CID 175532698
2,2-diethoxy-3-oxobutanenitrile
CID 57185077
2,2-diethoxy-2-methoxyacetonitrile
CID 173433475
1-ethoxy-2-methylpent-4-en-2-ol
CID 71384768
2-ethenoxy-1,2-diethoxypropane
CID 173023093
ethoxyethane;pentahydrate
CID 141041283
ethoxyethane;hydrate
CID 22594236
ethyl 2,2,3-triethoxypropanoate
CID 175005029
(2R)-2-cyano-3,3-diethoxybutan-2-olate
CID 101141232

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-2-hydroxypropanenitrile?
The IUPAC name of 2,3-diethoxy-2-hydroxypropanenitrile (CID 88744679) is 2,3-diethoxy-2-hydroxypropanenitrile.
What is the SMILES notation for 2,3-diethoxy-2-hydroxypropanenitrile?
The canonical SMILES for 2,3-diethoxy-2-hydroxypropanenitrile is CCOCC(O)(C#N)OCC.
What is the InChIKey of 2,3-diethoxy-2-hydroxypropanenitrile?
The InChIKey is NAYAXEWGGGGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-10-6-7(9,5-8)11-4-2/h9H,3-4,6H2,1-2H3.
What are the key properties of 2,3-diethoxy-2-hydroxypropanenitrile?
2,3-diethoxy-2-hydroxypropanenitrile has a molecular weight of 159.19 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-2-hydroxypropanenitrile is sourced from PubChem (CID 88744679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).