2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C13H13ClN2O3 — CID 5100616

IUPAC2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13ClN2O3/c14-9-13(17)16(5-1-4-15)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,1,5-7,9H2
InChIKeyGLDJSVHDOXCYPT-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.94
Rot. Bonds4

About 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 5100616) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID5100616
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13ClN2O3/c14-9-13(17)16(5-1-4-15)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,1,5-7,9H2
InChIKeyGLDJSVHDOXCYPT-UHFFFAOYSA-N
XLogP1.94
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 5100616) is 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is GLDJSVHDOXCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-9-13(17)16(5-1-4-15)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,1,5-7,9H2.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 280.71 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 5100616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).