2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde

C11H9BrO3 — CID 167723081

IUPAC2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(OC)ccc(C=O)c1Br
InChIInChI=1S/C11H9BrO3/c1-3-6-15-11-9(14-2)5-4-8(7-13)10(11)12/h1,4-5,7H,6H2,2H3
InChIKeyDNBYNBPLTDCMLX-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.28
Rot. Bonds4

About 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde

2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde (PubChem CID 167723081) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde
PubChem CID167723081
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(OC)ccc(C=O)c1Br
InChIInChI=1S/C11H9BrO3/c1-3-6-15-11-9(14-2)5-4-8(7-13)10(11)12/h1,4-5,7H,6H2,2H3
InChIKeyDNBYNBPLTDCMLX-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methoxy-3-(methoxymethyl)benzaldehyde
CID 174699052
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
CID 28913596
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391
ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
CID 145109455
2-methyl-4-prop-2-ynoxybenzaldehyde
CID 79119365
3-bromo-4-prop-2-ynoxybenzaldehyde
CID 2161996
2,3-dibromo-4-ethoxy-5-methoxybenzaldehyde
CID 19578166
2-bromo-3-(cyclobutylmethoxy)-1-ethenyl-4-methoxybenzene
CID 176513489
2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde
CID 53406394
2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576207
2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene
CID 176513499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde?
The IUPAC name of 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde (CID 167723081) is 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde is C#CCOc1c(OC)ccc(C=O)c1Br.
What is the InChIKey of 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde?
The InChIKey is DNBYNBPLTDCMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-3-6-15-11-9(14-2)5-4-8(7-13)10(11)12/h1,4-5,7H,6H2,2H3.
What are the key properties of 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde?
2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde has a molecular weight of 269.09 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 167723081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).