N-(1,3-benzodioxol-5-yl)-2-chloroacetamide

C9H8ClNO3 — CID 735851

IUPACN-(1,3-benzodioxol-5-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
InChIKeyHBIYZYYNHWRQMC-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.59
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-2-chloroacetamide

N-(1,3-benzodioxol-5-yl)-2-chloroacetamide (PubChem CID 735851) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-chloroacetamide
PubChem CID735851
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
InChIKeyHBIYZYYNHWRQMC-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(1,3-benzodioxol-5-yl)-2-chloroacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-chloroacetamide (CID 735851) is N-(1,3-benzodioxol-5-yl)-2-chloroacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-chloroacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-chloroacetamide is O=C(CCl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-chloroacetamide?
The InChIKey is HBIYZYYNHWRQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-chloroacetamide?
N-(1,3-benzodioxol-5-yl)-2-chloroacetamide has a molecular weight of 213.62 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-chloroacetamide is sourced from PubChem (CID 735851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).