[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C21H14BrIN2O3 — CID 75087729

IUPAC[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2ccccc2I)cc1)c1ccccc1Br
InChIInChI=1S/C21H14BrIN2O3/c22-18-7-3-1-5-16(18)21(27)28-15-11-9-14(10-12-15)13-24-25-20(26)17-6-2-4-8-19(17)23/h1-13H,(H,25,26)
InChIKeyHVZVFEWMQBXZEG-UHFFFAOYSA-N
MW549.16 g/mol
LogP5.04
Rot. Bonds5

About [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 75087729) has the molecular formula C21H14BrIN2O3 and a molecular weight of 549.16 g/mol. Its IUPAC name is [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID75087729
Molecular FormulaC21H14BrIN2O3
Molecular Weight549.16 g/mol
Exact Mass547.92
IUPAC Name[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2ccccc2I)cc1)c1ccccc1Br
InChIInChI=1S/C21H14BrIN2O3/c22-18-7-3-1-5-16(18)21(27)28-15-11-9-14(10-12-15)13-24-25-20(26)17-6-2-4-8-19(17)23/h1-13H,(H,25,26)
InChIKeyHVZVFEWMQBXZEG-UHFFFAOYSA-N
XLogP5.04
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.16
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609
2-iodo-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5379610
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6144041
[4-[[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3423321
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6087845

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 75087729) is [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(Oc1ccc(C=NNC(=O)c2ccccc2I)cc1)c1ccccc1Br.
What is the InChIKey of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is HVZVFEWMQBXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrIN2O3/c22-18-7-3-1-5-16(18)21(27)28-15-11-9-14(10-12-15)13-24-25-20(26)17-6-2-4-8-19(17)23/h1-13H,(H,25,26).
What are the key properties of [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 549.16 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 75087729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).