[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C20H13Br2N3O3 — CID 6047230

IUPAC[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(N/N=C\c1cccc(OC(=O)c2ccccc2Br)c1)c1cncc(Br)c1
InChIInChI=1S/C20H13Br2N3O3/c21-15-9-14(11-23-12-15)19(26)25-24-10-13-4-3-5-16(8-13)28-20(27)17-6-1-2-7-18(17)22/h1-12H,(H,25,26)/b24-10-
InChIKeyRJEKFHXPJYXQPO-VROXFSQNSA-N
MW503.15 g/mol
LogP4.59
Rot. Bonds5

About [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 6047230) has the molecular formula C20H13Br2N3O3 and a molecular weight of 503.15 g/mol. Its IUPAC name is [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID6047230
Molecular FormulaC20H13Br2N3O3
Molecular Weight503.15 g/mol
Exact Mass500.93
IUPAC Name[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(N/N=C\c1cccc(OC(=O)c2ccccc2Br)c1)c1cncc(Br)c1
InChIInChI=1S/C20H13Br2N3O3/c21-15-9-14(11-23-12-15)19(26)25-24-10-13-4-3-5-16(8-13)28-20(27)17-6-1-2-7-18(17)22/h1-12H,(H,25,26)/b24-10-
InChIKeyRJEKFHXPJYXQPO-VROXFSQNSA-N
XLogP4.59
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.15
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 99659429
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 1246979
5-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]pyridine-3-carboxamide
CID 6311396
[3-[[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3877662
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-[(4-chlorophenyl)methylideneamino]pyridine-3-carboxamide
CID 789585
[3-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5129219
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 6047230) is [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(N/N=C\c1cccc(OC(=O)c2ccccc2Br)c1)c1cncc(Br)c1.
What is the InChIKey of [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is RJEKFHXPJYXQPO-VROXFSQNSA-N. The full InChI is InChI=1S/C20H13Br2N3O3/c21-15-9-14(11-23-12-15)19(26)25-24-10-13-4-3-5-16(8-13)28-20(27)17-6-1-2-7-18(17)22/h1-12H,(H,25,26)/b24-10-.
What are the key properties of [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 503.15 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6047230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).