methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate

C12H14BrNO3 — CID 175234719

IUPACmethyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
SMILESCON=C(CCC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-16-12(15)8-7-11(14-17-2)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeySMYCJQHAJLCVOK-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.75
Rot. Bonds5

About methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate

methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate (PubChem CID 175234719) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
PubChem CID175234719
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
SMILESCON=C(CCC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-16-12(15)8-7-11(14-17-2)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeySMYCJQHAJLCVOK-UHFFFAOYSA-N
XLogP2.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.75
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

methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
dimethyl 4-methoxyiminoheptanedioate
CID 587685
N-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]formamide
CID 171804973
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210
(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
CID 123450309
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
methyl 2-[1-(4-chlorophenyl)propylideneamino]oxyacetate
CID 88788827
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate
CID 54067537
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate?
The IUPAC name of methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate (CID 175234719) is methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate?
The canonical SMILES for methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate is CON=C(CCC(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate?
The InChIKey is SMYCJQHAJLCVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-16-12(15)8-7-11(14-17-2)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate?
methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate has a molecular weight of 300.15 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate is sourced from PubChem (CID 175234719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).