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

C15H18BrN3O5 — CID 42618296

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2)NO
InChIInChI=1S/C15H18BrN3O5/c16-11-7-13-12(23-9-24-13)6-10(11)8-17-18-14(20)4-2-1-3-5-15(21)19-22/h6-8,22H,1-5,9H2,(H,18,20)(H,19,21)/b17-8+
InChIKeyDJQSNKHQDKDUDE-CAOOACKPSA-N
MW400.23 g/mol
LogP2.08
Rot. Bonds8

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

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide (PubChem CID 42618296) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide
PubChem CID42618296
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2)NO
InChIInChI=1S/C15H18BrN3O5/c16-11-7-13-12(23-9-24-13)6-10(11)8-17-18-14(20)4-2-1-3-5-15(21)19-22/h6-8,22H,1-5,9H2,(H,18,20)(H,19,21)/b17-8+
InChIKeyDJQSNKHQDKDUDE-CAOOACKPSA-N
XLogP2.08
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide
CID 42618298
N'-[(Z)-(6-Bromo-2H-1,3-benzodioxol-5-YL)methylidene]methoxycarbohydrazide
CID 5808949
Benzylidenehydrazine derivative, 23
CID 135883090
Benzylidenehydrazine derivative, 17
CID 135922680
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 5334425
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylpropanamide
CID 5785608
7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide
CID 44582775
2,2-dibromo-N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-1-methylcyclopropanecarbohydrazide
CID 9644115
Tert-butyl 2-[(6-bromo-1,3-benzodioxol-5-yl)methylene]hydrazinecarboxylate
CID 5399894
N'-(1,3-Benzodioxol-5-ylmethylene)cyclohexanecarbohydrazide
CID 9625509
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide
CID 6895135
6-Bromo-1,3-benzodioxole-5-carbaldehyde hydroxyhydrazone
CID 9571356

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide (CID 42618296) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2)NO.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide?
The InChIKey is DJQSNKHQDKDUDE-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18BrN3O5/c16-11-7-13-12(23-9-24-13)6-10(11)8-17-18-14(20)4-2-1-3-5-15(21)19-22/h6-8,22H,1-5,9H2,(H,18,20)(H,19,21)/b17-8+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide has a molecular weight of 400.23 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N'-hydroxyheptanediamide is sourced from PubChem (CID 42618296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).