methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate

C18H25N3O7 — CID 23807492

IUPACmethyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O7/c1-26-15-10-13(14(21(24)25)11-16(15)27-2)12-19-20-17(22)8-6-4-5-7-9-18(23)28-3/h10-12H,4-9H2,1-3H3,(H,20,22)/b19-12+
InChIKeyWSLQLRCUNJXGFU-XDHOZWIPSA-N
MW395.41 g/mol
LogP2.58
Rot. Bonds12

About methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate

methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate (PubChem CID 23807492) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate
PubChem CID23807492
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Namemethyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O7/c1-26-15-10-13(14(21(24)25)11-16(15)27-2)12-19-20-17(22)8-6-4-5-7-9-18(23)28-3/h10-12H,4-9H2,1-3H3,(H,20,22)/b19-12+
InChIKeyWSLQLRCUNJXGFU-XDHOZWIPSA-N
XLogP2.58
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate (CID 23807492) is methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The InChIKey is WSLQLRCUNJXGFU-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-26-15-10-13(14(21(24)25)11-16(15)27-2)12-19-20-17(22)8-6-4-5-7-9-18(23)28-3/h10-12H,4-9H2,1-3H3,(H,20,22)/b19-12+.
What are the key properties of methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate?
methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate has a molecular weight of 395.41 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate is sourced from PubChem (CID 23807492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).