[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C16H13BrN2O3 — CID 4148023

IUPAC[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2O3/c1-11(20)19-18-10-12-2-8-15(9-3-12)22-16(21)13-4-6-14(17)7-5-13/h2-10H,1H3,(H,19,20)
InChIKeyFCICMCJMBYCCEY-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.14
Rot. Bonds4

About [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 4148023) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID4148023
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2O3/c1-11(20)19-18-10-12-2-8-15(9-3-12)22-16(21)13-4-6-14(17)7-5-13/h2-10H,1H3,(H,19,20)
InChIKeyFCICMCJMBYCCEY-UHFFFAOYSA-N
XLogP3.14
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 5083790
[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5443063

Frequently Asked Questions

What is the IUPAC name of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 4148023) is [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is CC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is FCICMCJMBYCCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-11(20)19-18-10-12-2-8-15(9-3-12)22-16(21)13-4-6-14(17)7-5-13/h2-10H,1H3,(H,19,20).
What are the key properties of [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 361.20 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 4148023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).