ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C19H16BrN3O6 — CID 94846386

IUPACethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C19H16BrN3O6/c1-2-27-19(26)11-3-5-13(6-4-11)22-17(24)18(25)23-21-9-12-7-15-16(8-14(12)20)29-10-28-15/h3-9H,2,10H2,1H3,(H,22,24)(H,23,25)/b21-9-
InChIKeyDPDYCDFKVKHQCM-NKVSQWTQSA-N
MW462.26 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 94846386) has the molecular formula C19H16BrN3O6 and a molecular weight of 462.26 g/mol. Its IUPAC name is ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID94846386
Molecular FormulaC19H16BrN3O6
Molecular Weight462.26 g/mol
Exact Mass461.02
IUPAC Nameethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C19H16BrN3O6/c1-2-27-19(26)11-3-5-13(6-4-11)22-17(24)18(25)23-21-9-12-7-15-16(8-14(12)20)29-10-28-15/h3-9H,2,10H2,1H3,(H,22,24)(H,23,25)/b21-9-
InChIKeyDPDYCDFKVKHQCM-NKVSQWTQSA-N
XLogP2.44
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 136911270
ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846550
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 5346349
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
CID 6151911
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 94846386) is ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is DPDYCDFKVKHQCM-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H16BrN3O6/c1-2-27-19(26)11-3-5-13(6-4-11)22-17(24)18(25)23-21-9-12-7-15-16(8-14(12)20)29-10-28-15/h3-9H,2,10H2,1H3,(H,22,24)(H,23,25)/b21-9-.
What are the key properties of ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 462.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 94846386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).