3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde

C11H11BrO3 — CID 2168163

IUPAC3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde
SMILESC=CCOc1c(Br)cc(C=O)cc1OC
InChIInChI=1S/C11H11BrO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-7H,1,4H2,2H3
InChIKeyNYCZXYRKJNJTDT-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.84
Rot. Bonds5

About 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde

3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde (PubChem CID 2168163) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde
PubChem CID2168163
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde
SMILESC=CCOc1c(Br)cc(C=O)cc1OC
InChIInChI=1S/C11H11BrO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-7H,1,4H2,2H3
InChIKeyNYCZXYRKJNJTDT-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde?
The IUPAC name of 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde (CID 2168163) is 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde.
What is the SMILES notation for 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde?
The canonical SMILES for 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde is C=CCOc1c(Br)cc(C=O)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde?
The InChIKey is NYCZXYRKJNJTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-7H,1,4H2,2H3.
What are the key properties of 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde?
3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde has a molecular weight of 271.11 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-prop-2-enoxybenzaldehyde is sourced from PubChem (CID 2168163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).