methyl 2-benzylidene-3-bromobutanoate

C12H13BrO2 — CID 174607426

IUPACmethyl 2-benzylidene-3-bromobutanoate
SMILESCOC(=O)C(=Cc1ccccc1)C(C)Br
InChIInChI=1S/C12H13BrO2/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyTYWLDMHYRSOLEU-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-benzylidene-3-bromobutanoate

methyl 2-benzylidene-3-bromobutanoate (PubChem CID 174607426) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is methyl 2-benzylidene-3-bromobutanoate.

Molecular Properties

Compound Namemethyl 2-benzylidene-3-bromobutanoate
PubChem CID174607426
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Namemethyl 2-benzylidene-3-bromobutanoate
SMILESCOC(=O)C(=Cc1ccccc1)C(C)Br
InChIInChI=1S/C12H13BrO2/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyTYWLDMHYRSOLEU-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate
CID 165157646
bromo 2-benzylidene-3-methylpentanoate
CID 174576332
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
(2E)-2-benzylidene-3-methylbutanamide
CID 20836396
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
CID 132607498

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylidene-3-bromobutanoate?
The IUPAC name of methyl 2-benzylidene-3-bromobutanoate (CID 174607426) is methyl 2-benzylidene-3-bromobutanoate.
What is the SMILES notation for methyl 2-benzylidene-3-bromobutanoate?
The canonical SMILES for methyl 2-benzylidene-3-bromobutanoate is COC(=O)C(=Cc1ccccc1)C(C)Br.
What is the InChIKey of methyl 2-benzylidene-3-bromobutanoate?
The InChIKey is TYWLDMHYRSOLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of methyl 2-benzylidene-3-bromobutanoate?
methyl 2-benzylidene-3-bromobutanoate has a molecular weight of 269.14 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylidene-3-bromobutanoate is sourced from PubChem (CID 174607426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).