methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate

C12H11BrO3 — CID 156508031

IUPACmethyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)c(CBr)c1
InChIInChI=1S/C12H11BrO3/c1-3-6-16-10-4-5-11(12(14)15-2)9(7-10)8-13/h1,4-5,7H,6,8H2,2H3
InChIKeyYLZDVZIVSTZAEQ-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate

methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate (PubChem CID 156508031) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
PubChem CID156508031
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Namemethyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)c(CBr)c1
InChIInChI=1S/C12H11BrO3/c1-3-6-16-10-4-5-11(12(14)15-2)9(7-10)8-13/h1,4-5,7H,6,8H2,2H3
InChIKeyYLZDVZIVSTZAEQ-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid
CID 87472600
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
CID 15505469
methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate
CID 171548811
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate (CID 156508031) is methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate is C#CCOc1ccc(C(=O)OC)c(CBr)c1.
What is the InChIKey of methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate?
The InChIKey is YLZDVZIVSTZAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-3-6-16-10-4-5-11(12(14)15-2)9(7-10)8-13/h1,4-5,7H,6,8H2,2H3.
What are the key properties of methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate?
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate has a molecular weight of 283.12 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate is sourced from PubChem (CID 156508031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).