[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate

C13H14BrCl2NO3 — CID 172919351

IUPAC[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate
SMILESCO/N=C\C(C)[C@@H](CBr)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14BrCl2NO3/c1-8(7-17-19-2)12(6-14)20-13(18)10-4-3-9(15)5-11(10)16/h3-5,7-8,12H,6H2,1-2H3/b17-7-/t8?,12-/m1/s1
InChIKeyHJQGLBNDDABASY-QUEHLHMSSA-N
MW383.07 g/mol
LogP4.18
Rot. Bonds6

About [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate

[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate (PubChem CID 172919351) has the molecular formula C13H14BrCl2NO3 and a molecular weight of 383.07 g/mol. Its IUPAC name is [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate
PubChem CID172919351
Molecular FormulaC13H14BrCl2NO3
Molecular Weight383.07 g/mol
Exact Mass380.95
IUPAC Name[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate
SMILESCO/N=C\C(C)[C@@H](CBr)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14BrCl2NO3/c1-8(7-17-19-2)12(6-14)20-13(18)10-4-3-9(15)5-11(10)16/h3-5,7-8,12H,6H2,1-2H3/b17-7-/t8?,12-/m1/s1
InChIKeyHJQGLBNDDABASY-QUEHLHMSSA-N
XLogP4.18
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.07
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2,4-dichlorobenzoate
CID 989933
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2,4-dichlorobenzoate
CID 6956935
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
CID 17187782
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570251

Frequently Asked Questions

What is the IUPAC name of [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate (CID 172919351) is [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate is CO/N=C\C(C)[C@@H](CBr)OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is HJQGLBNDDABASY-QUEHLHMSSA-N. The full InChI is InChI=1S/C13H14BrCl2NO3/c1-8(7-17-19-2)12(6-14)20-13(18)10-4-3-9(15)5-11(10)16/h3-5,7-8,12H,6H2,1-2H3/b17-7-/t8?,12-/m1/s1.
What are the key properties of [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate?
[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 383.07 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 172919351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).