methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate

C11H10BrNO3 — CID 10731729

IUPACmethyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO3/c1-16-11(15)9(13)6-10(14)7-3-2-4-8(12)5-7/h2-6H,13H2,1H3/b9-6-
InChIKeyLBSJMRWCAPLPRL-TWGQIWQCSA-N
MW284.11 g/mol
LogP1.65
Rot. Bonds3

About methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate

methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate (PubChem CID 10731729) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate
PubChem CID10731729
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Namemethyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO3/c1-16-11(15)9(13)6-10(14)7-3-2-4-8(12)5-7/h2-6H,13H2,1H3/b9-6-
InChIKeyLBSJMRWCAPLPRL-TWGQIWQCSA-N
XLogP1.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate (CID 10731729) is methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1cccc(Br)c1.
What is the InChIKey of methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate?
The InChIKey is LBSJMRWCAPLPRL-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-16-11(15)9(13)6-10(14)7-3-2-4-8(12)5-7/h2-6H,13H2,1H3/b9-6-.
What are the key properties of methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate has a molecular weight of 284.11 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(3-bromophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10731729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).