methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate

C12H11BrO4 — CID 155369523

IUPACmethyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate
SMILESC=CCOc1c(Br)cc(C=O)cc1C(=O)OC
InChIInChI=1S/C12H11BrO4/c1-3-4-17-11-9(12(15)16-2)5-8(7-14)6-10(11)13/h3,5-7H,1,4H2,2H3
InChIKeyYLFAEPUTGAFWMN-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.61
Rot. Bonds5

About methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate

methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate (PubChem CID 155369523) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate
PubChem CID155369523
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate
SMILESC=CCOc1c(Br)cc(C=O)cc1C(=O)OC
InChIInChI=1S/C12H11BrO4/c1-3-4-17-11-9(12(15)16-2)5-8(7-14)6-10(11)13/h3,5-7H,1,4H2,2H3
InChIKeyYLFAEPUTGAFWMN-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-2-chloro-5-formylbenzoate
CID 171024239
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
2-(2,6-dibromo-4-formylphenoxy)-N-prop-2-enylpropanamide
CID 107738304
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 3-ethyl-2-fluoro-5-formylbenzoate
CID 164894561
2-methoxyethyl 3-bromo-5-formyl-2-hydroxybenzoate
CID 143324799
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate?
The IUPAC name of methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate (CID 155369523) is methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate?
The canonical SMILES for methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate is C=CCOc1c(Br)cc(C=O)cc1C(=O)OC.
What is the InChIKey of methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate?
The InChIKey is YLFAEPUTGAFWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-3-4-17-11-9(12(15)16-2)5-8(7-14)6-10(11)13/h3,5-7H,1,4H2,2H3.
What are the key properties of methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate?
methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate has a molecular weight of 299.12 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-formyl-2-prop-2-enoxybenzoate is sourced from PubChem (CID 155369523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).