methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate

C11H11Br2NO3 — CID 68854381

IUPACmethyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)Cc1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C11H11Br2NO3/c1-17-10(16)5-7(15)2-6-3-8(12)11(14)9(13)4-6/h3-4H,2,5,14H2,1H3
InChIKeyMQESKLOHBFMINB-UHFFFAOYSA-N
MW365.02 g/mol
LogP2.47
Rot. Bonds4

About methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate

methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate (PubChem CID 68854381) has the molecular formula C11H11Br2NO3 and a molecular weight of 365.02 g/mol. Its IUPAC name is methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate
PubChem CID68854381
Molecular FormulaC11H11Br2NO3
Molecular Weight365.02 g/mol
Exact Mass362.91
IUPAC Namemethyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)Cc1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C11H11Br2NO3/c1-17-10(16)5-7(15)2-6-3-8(12)11(14)9(13)4-6/h3-4H,2,5,14H2,1H3
InChIKeyMQESKLOHBFMINB-UHFFFAOYSA-N
XLogP2.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.02
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
CID 86725683
methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate
CID 163498298
methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
methyl 2-(3-amino-4,6-dibromo-2-methylphenyl)acetate
CID 134407506
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
CID 171025956
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
2,6-dibromo-4-ethylaniline
CID 14043928
methyl 2-(6-amino-4-bromo-3-pyridinyl)acetate
CID 130631453
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate?
The IUPAC name of methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate (CID 68854381) is methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate is COC(=O)CC(=O)Cc1cc(Br)c(N)c(Br)c1.
What is the InChIKey of methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate?
The InChIKey is MQESKLOHBFMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO3/c1-17-10(16)5-7(15)2-6-3-8(12)11(14)9(13)4-6/h3-4H,2,5,14H2,1H3.
What are the key properties of methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate?
methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate has a molecular weight of 365.02 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate is sourced from PubChem (CID 68854381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).