1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone

C10H15NO4 — CID 59637443

IUPAC1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone
SMILES[C-]#[N+]C1(C(C)=O)COC(C)(OCC)OC1
InChIInChI=1S/C10H15NO4/c1-5-13-9(3)14-6-10(11-4,7-15-9)8(2)12/h5-7H2,1-3H3
InChIKeyHVXGUWVBJLWNRH-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.99
Rot. Bonds3

About 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone

1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone (PubChem CID 59637443) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone
PubChem CID59637443
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone
SMILES[C-]#[N+]C1(C(C)=O)COC(C)(OCC)OC1
InChIInChI=1S/C10H15NO4/c1-5-13-9(3)14-6-10(11-4,7-15-9)8(2)12/h5-7H2,1-3H3
InChIKeyHVXGUWVBJLWNRH-UHFFFAOYSA-N
XLogP0.99
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-2-methyl-1,3-dioxan-5-one
CID 25205700
2,5-diethoxy-1,4-dioxane-2,5-dicarboxylic acid
CID 66981661
ethyl 2-ethoxyoxirane-2-carboxylate
CID 123555291
(4R,5R)-2-ethoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 45093859
1-(4-ethoxy-1-methylpiperidin-4-yl)ethanone
CID 83225181
ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
CID 11475226
1,4-dioxane;ethyl carbamate;urea
CID 175495068
2-ethoxy-2-ethyloxirane
CID 87059736
N-[[3,9-dimethyl-3-[(prop-2-enoylamino)methoxy]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxymethyl]propanamide
CID 59022311
[2,5-diethoxy-5-(2-methylpropanoyloxymethyl)-1,4-dioxan-2-yl]methyl 2-methylpropanoate
CID 66981665
ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
CID 15181700
ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate
CID 135014114

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone?
The IUPAC name of 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone (CID 59637443) is 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone.
What is the SMILES notation for 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone?
The canonical SMILES for 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone is [C-]#[N+]C1(C(C)=O)COC(C)(OCC)OC1.
What is the InChIKey of 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone?
The InChIKey is HVXGUWVBJLWNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5-13-9(3)14-6-10(11-4,7-15-9)8(2)12/h5-7H2,1-3H3.
What are the key properties of 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone?
1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone has a molecular weight of 213.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-isocyano-2-methyl-1,3-dioxan-5-yl)ethanone is sourced from PubChem (CID 59637443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).