N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C17H16N4O5 — CID 45109022

IUPACN-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2ccc3nonc3c2)c(OC)c1
InChIInChI=1S/C17H16N4O5/c1-23-11-7-15(24-2)12(16(8-11)25-3)9-18-19-17(22)10-4-5-13-14(6-10)21-26-20-13/h4-9H,1-3H3,(H,19,22)/b18-9+
InChIKeyXDFKEWJHDRBAQC-GIJQJNRQSA-N
MW356.34 g/mol
LogP2.01
Rot. Bonds6

About N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109022) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109022
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC NameN-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2ccc3nonc3c2)c(OC)c1
InChIInChI=1S/C17H16N4O5/c1-23-11-7-15(24-2)12(16(8-11)25-3)9-18-19-17(22)10-4-5-13-14(6-10)21-26-20-13/h4-9H,1-3H3,(H,19,22)/b18-9+
InChIKeyXDFKEWJHDRBAQC-GIJQJNRQSA-N
XLogP2.01
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109022) is N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is COc1cc(OC)c(/C=N/NC(=O)c2ccc3nonc3c2)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is XDFKEWJHDRBAQC-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-23-11-7-15(24-2)12(16(8-11)25-3)9-18-19-17(22)10-4-5-13-14(6-10)21-26-20-13/h4-9H,1-3H3,(H,19,22)/b18-9+.
What are the key properties of N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).