3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C15H10BrClN2O3 — CID 6872756

IUPAC3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cccc(Br)c1
InChIInChI=1S/C15H10BrClN2O3/c16-11-3-1-2-9(4-11)15(20)19-18-7-10-5-13-14(6-12(10)17)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyNHPCTDWZSFKTJL-CNHKJKLMSA-N
MW381.61 g/mol
LogP3.60
Rot. Bonds3

About 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide

3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 6872756) has the molecular formula C15H10BrClN2O3 and a molecular weight of 381.61 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID6872756
Molecular FormulaC15H10BrClN2O3
Molecular Weight381.61 g/mol
Exact Mass379.96
IUPAC Name3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cccc(Br)c1
InChIInChI=1S/C15H10BrClN2O3/c16-11-3-1-2-9(4-11)15(20)19-18-7-10-5-13-14(6-12(10)17)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyNHPCTDWZSFKTJL-CNHKJKLMSA-N
XLogP3.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 53.60
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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Related Compounds

N'-[(1E)-(4-chlorophenyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6870346
5-bromo-N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-thiophenecarbohydrazide
CID 5431523
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883059
Benzoic acid, piperonylidenehydrazide
CID 220476
N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-phenylacetohydrazide
CID 5332602
N'-[(E)-(2H-1,3-Benzodioxol-5-YL)methylidene]-2,4-dichlorobenzohydrazide
CID 9557302
N'-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetohydrazide
CID 9678054
N'-[(E)-1,3-Benzodioxol-5-ylmethylidene]benzohydrazide
CID 6894182
2-(2-(1,3-Benzodioxol-5-ylcarbonyl)carbohydrazonoyl)-4-BR-PH 2-chlorobenzoate
CID 9637003
4-(2-(2-Chlorobenzoyl)carbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate
CID 51060354
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 1914991
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-chlorobenzamide
CID 5332990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 6872756) is 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is NHPCTDWZSFKTJL-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10BrClN2O3/c16-11-3-1-2-9(4-11)15(20)19-18-7-10-5-13-14(6-12(10)17)22-8-21-13/h1-7H,8H2,(H,19,20)/b18-7+.
What are the key properties of 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 381.61 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 6872756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).