N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide

C17H12N2O4 — CID 6886843

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIInChI=1S/C17H12N2O4/c20-17(16-8-12-3-1-2-4-13(12)23-16)19-18-9-11-5-6-14-15(7-11)22-10-21-14/h1-9H,10H2,(H,19,20)/b18-9+
InChIKeyIQJKGOIRIGLTIV-GIJQJNRQSA-N
MW308.29 g/mol
LogP2.93
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 6886843) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide
PubChem CID6886843
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIInChI=1S/C17H12N2O4/c20-17(16-8-12-3-1-2-4-13(12)23-16)19-18-9-11-5-6-14-15(7-11)22-10-21-14/h1-9H,10H2,(H,19,20)/b18-9+
InChIKeyIQJKGOIRIGLTIV-GIJQJNRQSA-N
XLogP2.93
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide (CID 6886843) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is IQJKGOIRIGLTIV-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17(16-8-12-3-1-2-4-13(12)23-16)19-18-9-11-5-6-14-15(7-11)22-10-21-14/h1-9H,10H2,(H,19,20)/b18-9+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 308.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6886843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).