N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide

C16H11ClFN3O4 — CID 5046834

IUPACN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11ClFN3O4/c17-11-6-10(2-3-12(11)18)20-15(22)16(23)21-19-7-9-1-4-13-14(5-9)25-8-24-13/h1-7H,8H2,(H,20,22)(H,21,23)
InChIKeyLENCFNRLFZKUGG-UHFFFAOYSA-N
MW363.73 g/mol
LogP2.30
Rot. Bonds3

About N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide

N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide (PubChem CID 5046834) has the molecular formula C16H11ClFN3O4 and a molecular weight of 363.73 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide
PubChem CID5046834
Molecular FormulaC16H11ClFN3O4
Molecular Weight363.73 g/mol
Exact Mass363.04
IUPAC NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11ClFN3O4/c17-11-6-10(2-3-12(11)18)20-15(22)16(23)21-19-7-9-1-4-13-14(5-9)25-8-24-13/h1-7H,8H2,(H,20,22)(H,21,23)
InChIKeyLENCFNRLFZKUGG-UHFFFAOYSA-N
XLogP2.30
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 52.30
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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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
N-(3-chloro-4-fluorophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 19658573
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 6117407
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]oxamide
CID 6260851
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
CID 5230716
N-(3-chloro-4-fluorophenyl)-N'-[(E)-furan-2-ylmethylideneamino]oxamide
CID 6890226
N-(3,4-dichlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]oxamide
CID 2063705
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide (CID 5046834) is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide is O=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide?
The InChIKey is LENCFNRLFZKUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O4/c17-11-6-10(2-3-12(11)18)20-15(22)16(23)21-19-7-9-1-4-13-14(5-9)25-8-24-13/h1-7H,8H2,(H,20,22)(H,21,23).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide?
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide has a molecular weight of 363.73 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide is sourced from PubChem (CID 5046834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).