N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide

C16H12ClN3O4 — CID 6871240

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H12ClN3O4/c17-11-3-1-2-4-12(11)19-15(21)16(22)20-18-8-10-5-6-13-14(7-10)24-9-23-13/h1-8H,9H2,(H,19,21)(H,20,22)/b18-8+
InChIKeyLPVWJCHVDDHIBM-QGMBQPNBSA-N
MW345.74 g/mol
LogP2.16
Rot. Bonds3

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide (PubChem CID 6871240) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide
PubChem CID6871240
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H12ClN3O4/c17-11-3-1-2-4-12(11)19-15(21)16(22)20-18-8-10-5-6-13-14(7-10)24-9-23-13/h1-8H,9H2,(H,19,21)(H,20,22)/b18-8+
InChIKeyLPVWJCHVDDHIBM-QGMBQPNBSA-N
XLogP2.16
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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]-N-(2-chlorophenyl)oxamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide (CID 6871240) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide?
The InChIKey is LPVWJCHVDDHIBM-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-11-3-1-2-4-12(11)19-15(21)16(22)20-18-8-10-5-6-13-14(7-10)24-9-23-13/h1-8H,9H2,(H,19,21)(H,20,22)/b18-8+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide has a molecular weight of 345.74 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2-chlorophenyl)oxamide is sourced from PubChem (CID 6871240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).