[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate

C15H13BrN2O2 — CID 169382888

IUPAC[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)c(C=NNc2ccccc2)c1
InChIInChI=1S/C15H13BrN2O2/c1-11(19)20-14-7-8-15(16)12(9-14)10-17-18-13-5-3-2-4-6-13/h2-10,18H,1H3
InChIKeyZPLKSPULUVCNFL-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.82
Rot. Bonds4

About [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate

[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 169382888) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
PubChem CID169382888
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)c(C=NNc2ccccc2)c1
InChIInChI=1S/C15H13BrN2O2/c1-11(19)20-14-7-8-15(16)12(9-14)10-17-18-13-5-3-2-4-6-13/h2-10,18H,1H3
InChIKeyZPLKSPULUVCNFL-UHFFFAOYSA-N
XLogP3.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.82
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

[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922
[4-bromo-3-[(carbamoylhydrazinylidene)methyl]phenyl] acetate
CID 168532899
N-[(2,5-dibromo-4-methylphenyl)methylideneamino]aniline
CID 57372244
4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
2-[(Z)-(phenylhydrazinylidene)methyl]-5-propan-2-yloxyphenol
CID 137068734
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
2-[3-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl]acetic acid
CID 169384024
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
CID 5334969
N-[(2,3-dibromo-5-fluorophenyl)methylideneamino]aniline
CID 169383720
N-[(4-bromo-3-fluoro-2-methoxyphenyl)methylideneamino]aniline
CID 169384109
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
tert-butyl N-[2-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 169383993

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate (CID 169382888) is [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(Br)c(C=NNc2ccccc2)c1.
What is the InChIKey of [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is ZPLKSPULUVCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-11(19)20-14-7-8-15(16)12(9-14)10-17-18-13-5-3-2-4-6-13/h2-10,18H,1H3.
What are the key properties of [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate?
[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 333.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 169382888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).