methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate

C12H13BrO3 — CID 54337948

IUPACmethyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
SMILESCOC(=O)C=C(OC)c1ccccc1CBr
InChIInChI=1S/C12H13BrO3/c1-15-11(7-12(14)16-2)10-6-4-3-5-9(10)8-13/h3-7H,8H2,1-2H3
InChIKeyTWVPUTOUACPFCA-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.74
Rot. Bonds4

About methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate

methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate (PubChem CID 54337948) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
PubChem CID54337948
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
SMILESCOC(=O)C=C(OC)c1ccccc1CBr
InChIInChI=1S/C12H13BrO3/c1-15-11(7-12(14)16-2)10-6-4-3-5-9(10)8-13/h3-7H,8H2,1-2H3
InChIKeyTWVPUTOUACPFCA-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 154420704
methyl 4-[2-(bromomethyl)benzoyl]benzoate
CID 58257260
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
methyl 3-methoxy-3-(7-phenylnaphthalen-1-yl)prop-2-enoate
CID 54441570
(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
CID 23371310
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
bromo 2-(bromomethyl)benzoate
CID 67515406
methyl 3-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 139577822
2-(bromomethyl)-N-tert-butylbenzamide
CID 82110404

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate (CID 54337948) is methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate is COC(=O)C=C(OC)c1ccccc1CBr.
What is the InChIKey of methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate?
The InChIKey is TWVPUTOUACPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-11(7-12(14)16-2)10-6-4-3-5-9(10)8-13/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate?
methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54337948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).