[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate

C22H15BrN2O5 — CID 6279141

IUPAC[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15BrN2O5/c23-18-4-2-1-3-17(18)22(27)30-16-8-5-14(6-9-16)12-24-25-21(26)15-7-10-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12-
InChIKeyXDWJBUDHLNLBOY-MSXFZWOLSA-N
MW467.28 g/mol
LogP4.16
Rot. Bonds5

About [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate

[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate (PubChem CID 6279141) has the molecular formula C22H15BrN2O5 and a molecular weight of 467.28 g/mol. Its IUPAC name is [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
PubChem CID6279141
Molecular FormulaC22H15BrN2O5
Molecular Weight467.28 g/mol
Exact Mass466.02
IUPAC Name[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15BrN2O5/c23-18-4-2-1-3-17(18)22(27)30-16-8-5-14(6-9-16)12-24-25-21(26)15-7-10-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12-
InChIKeyXDWJBUDHLNLBOY-MSXFZWOLSA-N
XLogP4.16
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate (CID 6279141) is [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate is O=C(N/N=C\c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
The InChIKey is XDWJBUDHLNLBOY-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H15BrN2O5/c23-18-4-2-1-3-17(18)22(27)30-16-8-5-14(6-9-16)12-24-25-21(26)15-7-10-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12-.
What are the key properties of [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate has a molecular weight of 467.28 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6279141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).