[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate

C21H13BrN4O7 — CID 6322734

IUPAC[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
SMILESN#Cc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C21H13BrN4O7/c22-15-5-6-17(33-21(28)18-7-8-20(32-18)26(29)30)14(9-15)11-24-25-19(27)12-31-16-4-2-1-3-13(16)10-23/h1-9,11H,12H2,(H,25,27)/b24-11+
InChIKeyTUTQTHVATNIWQY-BHGWPJFGSA-N
MW513.26 g/mol
LogP3.57
Rot. Bonds8

About [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate

[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate (PubChem CID 6322734) has the molecular formula C21H13BrN4O7 and a molecular weight of 513.26 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
PubChem CID6322734
Molecular FormulaC21H13BrN4O7
Molecular Weight513.26 g/mol
Exact Mass512.00
IUPAC Name[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
SMILESN#Cc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C21H13BrN4O7/c22-15-5-6-17(33-21(28)18-7-8-20(32-18)26(29)30)14(9-15)11-24-25-19(27)12-31-16-4-2-1-3-13(16)10-23/h1-9,11H,12H2,(H,25,27)/b24-11+
InChIKeyTUTQTHVATNIWQY-BHGWPJFGSA-N
XLogP3.57
TPSA157.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate with MolForge

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Related Compounds

[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4612284
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
2-(2-cyanophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 9467550
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 6241633
[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3404303
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
2-(2-cyanophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 4079853
2-(2-cyanophenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135419880
2-(2,4-dibromophenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 5089749
bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate (CID 6322734) is [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate is N#Cc1ccccc1OCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
The InChIKey is TUTQTHVATNIWQY-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H13BrN4O7/c22-15-5-6-17(33-21(28)18-7-8-20(32-18)26(29)30)14(9-15)11-24-25-19(27)12-31-16-4-2-1-3-13(16)10-23/h1-9,11H,12H2,(H,25,27)/b24-11+.
What are the key properties of [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate?
[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate has a molecular weight of 513.26 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 6322734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).