[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate

C16H13BrN4O6 — CID 4570521

IUPAC[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(C=NNC(=O)c2cncc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O6/c1-9(22)27-13-4-3-10(14(21(24)25)15(13)26-2)7-19-20-16(23)11-5-12(17)8-18-6-11/h3-8H,1-2H3,(H,20,23)
InChIKeyOLXUPYRNGVIBBS-UHFFFAOYSA-N
MW437.21 g/mol
LogP2.45
Rot. Bonds6

About [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate

[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate (PubChem CID 4570521) has the molecular formula C16H13BrN4O6 and a molecular weight of 437.21 g/mol. Its IUPAC name is [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
PubChem CID4570521
Molecular FormulaC16H13BrN4O6
Molecular Weight437.21 g/mol
Exact Mass436.00
IUPAC Name[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(C=NNC(=O)c2cncc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O6/c1-9(22)27-13-4-3-10(14(21(24)25)15(13)26-2)7-19-20-16(23)11-5-12(17)8-18-6-11/h3-8H,1-2H3,(H,20,23)
InChIKeyOLXUPYRNGVIBBS-UHFFFAOYSA-N
XLogP2.45
TPSA133.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-bromo-N-[(4-methoxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3359702
2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 6887735
5-bromo-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5404739
5-bromo-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 5437060
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1048926
5-bromo-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 135796985
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136882425
[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 5113934
[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 71950464
5-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136792612
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
5-bromo-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 6899822

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
The IUPAC name of [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate (CID 4570521) is [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate.
What is the SMILES notation for [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
The canonical SMILES for [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate is COc1c(OC(C)=O)ccc(C=NNC(=O)c2cncc(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
The InChIKey is OLXUPYRNGVIBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O6/c1-9(22)27-13-4-3-10(14(21(24)25)15(13)26-2)7-19-20-16(23)11-5-12(17)8-18-6-11/h3-8H,1-2H3,(H,20,23).
What are the key properties of [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate?
[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate has a molecular weight of 437.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate is sourced from PubChem (CID 4570521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).