methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate

C17H21BrN2O5 — CID 23807491

IUPACmethyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H21BrN2O5/c1-23-17(22)7-5-3-2-4-6-16(21)20-19-10-12-8-14-15(9-13(12)18)25-11-24-14/h8-10H,2-7,11H2,1H3,(H,20,21)/b19-10+
InChIKeyHMSCJMKJTWCPID-VXLYETTFSA-N
MW413.27 g/mol
LogP3.14
Rot. Bonds9

About methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate

methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate (PubChem CID 23807491) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate
PubChem CID23807491
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namemethyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H21BrN2O5/c1-23-17(22)7-5-3-2-4-6-16(21)20-19-10-12-8-14-15(9-13(12)18)25-11-24-14/h8-10H,2-7,11H2,1H3,(H,20,21)/b19-10+
InChIKeyHMSCJMKJTWCPID-VXLYETTFSA-N
XLogP3.14
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate (CID 23807491) is methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N/N=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate?
The InChIKey is HMSCJMKJTWCPID-VXLYETTFSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-23-17(22)7-5-3-2-4-6-16(21)20-19-10-12-8-14-15(9-13(12)18)25-11-24-14/h8-10H,2-7,11H2,1H3,(H,20,21)/b19-10+.
What are the key properties of methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate?
methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate has a molecular weight of 413.27 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate is sourced from PubChem (CID 23807491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).