7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide

C16H20BrN3O5 — CID 44582775

IUPAC7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide
SMILESO=C(CCCCCC(=O)NN/C=C/c1cc2c(cc1Br)OCO2)NO
InChIInChI=1S/C16H20BrN3O5/c17-12-9-14-13(24-10-25-14)8-11(12)6-7-18-19-15(21)4-2-1-3-5-16(22)20-23/h6-9,18,23H,1-5,10H2,(H,19,21)(H,20,22)/b7-6+
InChIKeyHXAKCNRDWDSHIL-VOTSOKGWSA-N
MW414.26 g/mol
LogP2.23
Rot. Bonds9

About 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide

7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide (PubChem CID 44582775) has the molecular formula C16H20BrN3O5 and a molecular weight of 414.26 g/mol. Its IUPAC name is 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide.

Molecular Properties

Compound Name7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide
PubChem CID44582775
Molecular FormulaC16H20BrN3O5
Molecular Weight414.26 g/mol
Exact Mass413.06
IUPAC Name7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide
SMILESO=C(CCCCCC(=O)NN/C=C/c1cc2c(cc1Br)OCO2)NO
InChIInChI=1S/C16H20BrN3O5/c17-12-9-14-13(24-10-25-14)8-11(12)6-7-18-19-15(21)4-2-1-3-5-16(22)20-23/h6-9,18,23H,1-5,10H2,(H,19,21)(H,20,22)/b7-6+
InChIKeyHXAKCNRDWDSHIL-VOTSOKGWSA-N
XLogP2.23
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 52.23
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide?
The IUPAC name of 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide (CID 44582775) is 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide.
What is the SMILES notation for 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide?
The canonical SMILES for 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide is O=C(CCCCCC(=O)NN/C=C/c1cc2c(cc1Br)OCO2)NO.
What is the InChIKey of 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide?
The InChIKey is HXAKCNRDWDSHIL-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20BrN3O5/c17-12-9-14-13(24-10-25-14)8-11(12)6-7-18-19-15(21)4-2-1-3-5-16(22)20-23/h6-9,18,23H,1-5,10H2,(H,19,21)(H,20,22)/b7-6+.
What are the key properties of 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide?
7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide has a molecular weight of 414.26 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]hydrazinyl]-N-hydroxy-7-oxoheptanamide is sourced from PubChem (CID 44582775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).