2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde

C13H15BrO3 — CID 103134514

IUPAC2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
SMILESCC1CCC(COc2ccc(Br)c(C=O)c2)O1
InChIInChI=1S/C13H15BrO3/c1-9-2-3-12(17-9)8-16-11-4-5-13(14)10(6-11)7-15/h4-7,9,12H,2-3,8H2,1H3
InChIKeyPTLIPVCHOCOMLY-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.21
Rot. Bonds4

About 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde

2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde (PubChem CID 103134514) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
PubChem CID103134514
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
SMILESCC1CCC(COc2ccc(Br)c(C=O)c2)O1
InChIInChI=1S/C13H15BrO3/c1-9-2-3-12(17-9)8-16-11-4-5-13(14)10(6-11)7-15/h4-7,9,12H,2-3,8H2,1H3
InChIKeyPTLIPVCHOCOMLY-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde
CID 86653794
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134506
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
[2-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanamine
CID 103132539
2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134259
2-fluoro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103143092
2-[[3-(chloromethyl)phenoxy]methyl]-5-methyloxolane
CID 103135320
7-[(5-methyloxolan-2-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 103141087
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
potassium trifluoro-[2-fluoro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135581
(1R)-5-[(5-methyloxolan-2-yl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 114091323
N-methyl-1-[4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanamine
CID 103132805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde (CID 103134514) is 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde is CC1CCC(COc2ccc(Br)c(C=O)c2)O1.
What is the InChIKey of 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
The InChIKey is PTLIPVCHOCOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-9-2-3-12(17-9)8-16-11-4-5-13(14)10(6-11)7-15/h4-7,9,12H,2-3,8H2,1H3.
What are the key properties of 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde has a molecular weight of 299.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 103134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).