N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

C11H13N3O4 — CID 76929094

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CC(N)=NO)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13N3O4/c1-14(5-10(12)13-16)11(15)7-2-3-8-9(4-7)18-6-17-8/h2-4,16H,5-6H2,1H3,(H2,12,13)
InChIKeyVZDRARLZHPCHKT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.23
Rot. Bonds3

About N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 76929094) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID76929094
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CC(N)=NO)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13N3O4/c1-14(5-10(12)13-16)11(15)7-2-3-8-9(4-7)18-6-17-8/h2-4,16H,5-6H2,1H3,(H2,12,13)
InChIKeyVZDRARLZHPCHKT-UHFFFAOYSA-N
XLogP0.23
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 76929094) is N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide is CN(CC(N)=NO)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is VZDRARLZHPCHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-14(5-10(12)13-16)11(15)7-2-3-8-9(4-7)18-6-17-8/h2-4,16H,5-6H2,1H3,(H2,12,13).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 251.24 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 76929094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).