[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate

C10H9ClN2O3 — CID 144635565

IUPAC[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate
SMILESCC(=O)NOCc1c(Cl)cccc1OC#N
InChIInChI=1S/C10H9ClN2O3/c1-7(14)13-16-5-8-9(11)3-2-4-10(8)15-6-12/h2-4H,5H2,1H3,(H,13,14)
InChIKeyYDQQSRUZKCCYAR-UHFFFAOYSA-N
MW240.65 g/mol
LogP1.77
Rot. Bonds4

About [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate

[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate (PubChem CID 144635565) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate.

Molecular Properties

Compound Name[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate
PubChem CID144635565
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate
SMILESCC(=O)NOCc1c(Cl)cccc1OC#N
InChIInChI=1S/C10H9ClN2O3/c1-7(14)13-16-5-8-9(11)3-2-4-10(8)15-6-12/h2-4H,5H2,1H3,(H,13,14)
InChIKeyYDQQSRUZKCCYAR-UHFFFAOYSA-N
XLogP1.77
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate?
The IUPAC name of [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate (CID 144635565) is [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate.
What is the SMILES notation for [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate?
The canonical SMILES for [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate is CC(=O)NOCc1c(Cl)cccc1OC#N.
What is the InChIKey of [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate?
The InChIKey is YDQQSRUZKCCYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-7(14)13-16-5-8-9(11)3-2-4-10(8)15-6-12/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate?
[2-(acetamidooxymethyl)-3-chlorophenyl] cyanate has a molecular weight of 240.65 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidooxymethyl)-3-chlorophenyl] cyanate is sourced from PubChem (CID 144635565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).