3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide

C15H9Cl4N3O2 — CID 91446441

IUPAC3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide
SMILESO=NCC(=NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl4N3O2/c16-10-3-1-8(5-12(10)18)14(7-20-24)21-22-15(23)9-2-4-11(17)13(19)6-9/h1-6H,7H2,(H,22,23)
InChIKeyQNRPGGMUPHUPJJ-UHFFFAOYSA-N
MW405.07 g/mol
LogP5.20
Rot. Bonds5

About 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide

3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide (PubChem CID 91446441) has the molecular formula C15H9Cl4N3O2 and a molecular weight of 405.07 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide
PubChem CID91446441
Molecular FormulaC15H9Cl4N3O2
Molecular Weight405.07 g/mol
Exact Mass402.94
IUPAC Name3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide
SMILESO=NCC(=NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl4N3O2/c16-10-3-1-8(5-12(10)18)14(7-20-24)21-22-15(23)9-2-4-11(17)13(19)6-9/h1-6H,7H2,(H,22,23)
InChIKeyQNRPGGMUPHUPJJ-UHFFFAOYSA-N
XLogP5.20
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.07
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide?
The IUPAC name of 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide (CID 91446441) is 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide is O=NCC(=NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide?
The InChIKey is QNRPGGMUPHUPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4N3O2/c16-10-3-1-8(5-12(10)18)14(7-20-24)21-22-15(23)9-2-4-11(17)13(19)6-9/h1-6H,7H2,(H,22,23).
What are the key properties of 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide?
3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide has a molecular weight of 405.07 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide is sourced from PubChem (CID 91446441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).