methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate

C12H11BrO3 — CID 18401861

IUPACmethyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1cccc(Br)c1)C(C)=O
InChIInChI=1S/C12H11BrO3/c1-8(14)11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7+
InChIKeyWMDXUQSCKMRBCZ-YRNVUSSQSA-N
MW283.12 g/mol
LogP2.59
Rot. Bonds3

About methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate

methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate (PubChem CID 18401861) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
PubChem CID18401861
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Namemethyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1cccc(Br)c1)C(C)=O
InChIInChI=1S/C12H11BrO3/c1-8(14)11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7+
InChIKeyWMDXUQSCKMRBCZ-YRNVUSSQSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299647
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate
CID 2259000
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate (CID 18401861) is methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate is COC(=O)/C(=C/c1cccc(Br)c1)C(C)=O.
What is the InChIKey of methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate?
The InChIKey is WMDXUQSCKMRBCZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-8(14)11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7+.
What are the key properties of methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate?
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate has a molecular weight of 283.12 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 18401861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).