[(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate

C13H16BrNO3 — CID 87890585

IUPAC[(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate
SMILESCO/N=C(/c1ccc(Br)cc1C)C(C)OC(C)=O
InChIInChI=1S/C13H16BrNO3/c1-8-7-11(14)5-6-12(8)13(15-17-4)9(2)18-10(3)16/h5-7,9H,1-4H3/b15-13+
InChIKeyFUBZOILHCDIPBD-FYWRMAATSA-N
MW314.18 g/mol
LogP3.06
Rot. Bonds4

About [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate

[(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate (PubChem CID 87890585) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate.

Molecular Properties

Compound Name[(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate
PubChem CID87890585
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name[(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate
SMILESCO/N=C(/c1ccc(Br)cc1C)C(C)OC(C)=O
InChIInChI=1S/C13H16BrNO3/c1-8-7-11(14)5-6-12(8)13(15-17-4)9(2)18-10(3)16/h5-7,9H,1-4H3/b15-13+
InChIKeyFUBZOILHCDIPBD-FYWRMAATSA-N
XLogP3.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
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'}

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Related Compounds

[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate
CID 174423673
methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
CID 175234719
4-bromo-2-methylbenzenecarbothioic S-acid
CID 87286158
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
4-bromo-N-(1-bromopropan-2-yl)-N,2-dimethylbenzamide
CID 104556235
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55541390
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
(2S)-2-(4-bromophenoxy)-N-(N-methoxy-C-methylcarbonimidoyl)propanamide
CID 164935392
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
CID 113376588

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate?
The IUPAC name of [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate (CID 87890585) is [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate.
What is the SMILES notation for [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate?
The canonical SMILES for [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate is CO/N=C(/c1ccc(Br)cc1C)C(C)OC(C)=O.
What is the InChIKey of [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate?
The InChIKey is FUBZOILHCDIPBD-FYWRMAATSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-7-11(14)5-6-12(8)13(15-17-4)9(2)18-10(3)16/h5-7,9H,1-4H3/b15-13+.
What are the key properties of [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate?
[(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate has a molecular weight of 314.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-(4-bromo-2-methylphenyl)-1-methoxyiminopropan-2-yl] acetate is sourced from PubChem (CID 87890585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).