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

C15H11N3O5 — CID 6861392

IUPACN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C15H11N3O5/c19-15(10-4-2-1-3-5-10)17-16-8-11-6-13-14(23-9-22-13)7-12(11)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyMBWIEVLZPLWMHG-LZYBPNLTSA-N
MW313.27 g/mol
LogP2.09
Rot. Bonds4

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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 6861392) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID6861392
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C15H11N3O5/c19-15(10-4-2-1-3-5-10)17-16-8-11-6-13-14(23-9-22-13)7-12(11)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyMBWIEVLZPLWMHG-LZYBPNLTSA-N
XLogP2.09
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.09
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]benzamide?
The IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 6861392) is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1.
What is the InChIKey of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is MBWIEVLZPLWMHG-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15(10-4-2-1-3-5-10)17-16-8-11-6-13-14(23-9-22-13)7-12(11)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+.
What are the key properties of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 313.27 g/mol, XLogP of 2.09, 4 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]benzamide is sourced from PubChem (CID 6861392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).