(2-methoxy-2-oxoethyl) 4-cyanatobenzoate

C11H9NO5 — CID 58566933

IUPAC(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
SMILESCOC(=O)COC(=O)c1ccc(OC#N)cc1
InChIInChI=1S/C11H9NO5/c1-15-10(13)6-16-11(14)8-2-4-9(5-3-8)17-7-12/h2-5H,6H2,1H3
InChIKeyUHWIIXDDQIFNIF-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.88
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 4-cyanatobenzoate

(2-methoxy-2-oxoethyl) 4-cyanatobenzoate (PubChem CID 58566933) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-cyanatobenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
PubChem CID58566933
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
SMILESCOC(=O)COC(=O)c1ccc(OC#N)cc1
InChIInChI=1S/C11H9NO5/c1-15-10(13)6-16-11(14)8-2-4-9(5-3-8)17-7-12/h2-5H,6H2,1H3
InChIKeyUHWIIXDDQIFNIF-UHFFFAOYSA-N
XLogP0.88
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (2-methoxy-2-oxoethyl) 4-cyanatobenzoate 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

methyl 4-cyanatobenzoate
CID 54315897
CID 172688243
CID 172688243
[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
CID 50887944
(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 1001944
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 2406119
(2-methoxy-2-oxoethyl) 3,5-diacetamidobenzoate
CID 30036322
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
CID 21349210
[4-[4-(4-cyanatobenzoyl)oxybenzoyl]oxyphenyl]boronic acid
CID 140945654
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-cyanatobenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-cyanatobenzoate (CID 58566933) is (2-methoxy-2-oxoethyl) 4-cyanatobenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-cyanatobenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-cyanatobenzoate is COC(=O)COC(=O)c1ccc(OC#N)cc1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-cyanatobenzoate?
The InChIKey is UHWIIXDDQIFNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-15-10(13)6-16-11(14)8-2-4-9(5-3-8)17-7-12/h2-5H,6H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 4-cyanatobenzoate?
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate has a molecular weight of 235.19 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-cyanatobenzoate is sourced from PubChem (CID 58566933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).