N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C11H11ClN2O4 — CID 3749974

IUPACN'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCl)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C11H11ClN2O4/c12-5-10(15)13-14-11(16)9-6-17-7-3-1-2-4-8(7)18-9/h1-4,9H,5-6H2,(H,13,15)(H,14,16)
InChIKeyIGMNAYRFVQTWFZ-UHFFFAOYSA-N
MW270.67 g/mol
LogP0.21
Rot. Bonds2

About N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 3749974) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID3749974
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC NameN'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCl)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C11H11ClN2O4/c12-5-10(15)13-14-11(16)9-6-17-7-3-1-2-4-8(7)18-9/h1-4,9H,5-6H2,(H,13,15)(H,14,16)
InChIKeyIGMNAYRFVQTWFZ-UHFFFAOYSA-N
XLogP0.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 3749974) is N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CCl)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is IGMNAYRFVQTWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-5-10(15)13-14-11(16)9-6-17-7-3-1-2-4-8(7)18-9/h1-4,9H,5-6H2,(H,13,15)(H,14,16).
What are the key properties of N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 270.67 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 3749974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).