5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde

C12H11BrO2 — CID 112620590

IUPAC5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
SMILESC#CCCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C12H11BrO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h1,6-8H,4-5H2,2H3
InChIKeyYWBVMISVWJILRG-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.97
Rot. Bonds4

About 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde

5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde (PubChem CID 112620590) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
PubChem CID112620590
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
SMILESC#CCCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C12H11BrO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h1,6-8H,4-5H2,2H3
InChIKeyYWBVMISVWJILRG-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
CID 114266287
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
CID 106725184
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 112620733
5-bromo-2-[(2-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620643
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde?
The IUPAC name of 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde (CID 112620590) is 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde?
The canonical SMILES for 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde is C#CCCOc1c(C)cc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde?
The InChIKey is YWBVMISVWJILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h1,6-8H,4-5H2,2H3.
What are the key properties of 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde?
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde has a molecular weight of 267.12 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde is sourced from PubChem (CID 112620590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).