methyl 2-[bromo(phenyl)methyl]prop-2-enoate

C11H11BrO2 — CID 15812396

IUPACmethyl 2-[bromo(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Br)c1ccccc1
InChIInChI=1S/C11H11BrO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3
InChIKeyDXYKPEFHLATNEC-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.85
Rot. Bonds3

About methyl 2-[bromo(phenyl)methyl]prop-2-enoate

methyl 2-[bromo(phenyl)methyl]prop-2-enoate (PubChem CID 15812396) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is methyl 2-[bromo(phenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[bromo(phenyl)methyl]prop-2-enoate
PubChem CID15812396
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Namemethyl 2-[bromo(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Br)c1ccccc1
InChIInChI=1S/C11H11BrO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3
InChIKeyDXYKPEFHLATNEC-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.85
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'}

Analyze methyl 2-[bromo(phenyl)methyl]prop-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

Related Compounds

methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
methyl 2-[(R)-(2-methylanilino)-phenylmethyl]prop-2-enoate
CID 138968921
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate
CID 102356889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bromo(phenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[bromo(phenyl)methyl]prop-2-enoate (CID 15812396) is methyl 2-[bromo(phenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[bromo(phenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[bromo(phenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(Br)c1ccccc1.
What is the InChIKey of methyl 2-[bromo(phenyl)methyl]prop-2-enoate?
The InChIKey is DXYKPEFHLATNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3.
What are the key properties of methyl 2-[bromo(phenyl)methyl]prop-2-enoate?
methyl 2-[bromo(phenyl)methyl]prop-2-enoate has a molecular weight of 255.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bromo(phenyl)methyl]prop-2-enoate is sourced from PubChem (CID 15812396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).