N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C10H9N3O5 — CID 6906569

IUPACN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9N3O5/c1-6(14)12-11-4-7-2-9-10(18-5-17-9)3-8(7)13(15)16/h2-4H,5H2,1H3,(H,12,14)/b11-4+
InChIKeyXTZFHMAITZKOAF-NYYWCZLTSA-N
MW251.20 g/mol
LogP0.79
Rot. Bonds3

About N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 6906569) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID6906569
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9N3O5/c1-6(14)12-11-4-7-2-9-10(18-5-17-9)3-8(7)13(15)16/h2-4H,5H2,1H3,(H,12,14)/b11-4+
InChIKeyXTZFHMAITZKOAF-NYYWCZLTSA-N
XLogP0.79
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 6906569) is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is CC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is XTZFHMAITZKOAF-NYYWCZLTSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-6(14)12-11-4-7-2-9-10(18-5-17-9)3-8(7)13(15)16/h2-4H,5H2,1H3,(H,12,14)/b11-4+.
What are the key properties of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 251.20 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 6906569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).