[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate

C20H12Br2N4O5 — CID 5113934

IUPAC[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
SMILESO=C(NN=Cc1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C20H12Br2N4O5/c21-15-6-14(9-23-11-15)19(27)25-24-10-13-7-16(26(29)30)8-17(22)18(13)31-20(28)12-4-2-1-3-5-12/h1-11H,(H,25,27)
InChIKeyZIFVCCJUIVFGTB-UHFFFAOYSA-N
MW548.15 g/mol
LogP4.50
Rot. Bonds6

About [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate

[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate (PubChem CID 5113934) has the molecular formula C20H12Br2N4O5 and a molecular weight of 548.15 g/mol. Its IUPAC name is [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
PubChem CID5113934
Molecular FormulaC20H12Br2N4O5
Molecular Weight548.15 g/mol
Exact Mass545.92
IUPAC Name[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
SMILESO=C(NN=Cc1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C20H12Br2N4O5/c21-15-6-14(9-23-11-15)19(27)25-24-10-13-7-16(26(29)30)8-17(22)18(13)31-20(28)12-4-2-1-3-5-12/h1-11H,(H,25,27)
InChIKeyZIFVCCJUIVFGTB-UHFFFAOYSA-N
XLogP4.50
TPSA123.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.15
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 6887735
[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 99659429
[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 4620252
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 6241633
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
CID 4570521
5-bromo-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5404739
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399034
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
The IUPAC name of [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate (CID 5113934) is [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate.
What is the SMILES notation for [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
The canonical SMILES for [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate is O=C(NN=Cc1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
The InChIKey is ZIFVCCJUIVFGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N4O5/c21-15-6-14(9-23-11-15)19(27)25-24-10-13-7-16(26(29)30)8-17(22)18(13)31-20(28)12-4-2-1-3-5-12/h1-11H,(H,25,27).
What are the key properties of [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate has a molecular weight of 548.15 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate is sourced from PubChem (CID 5113934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).