3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde

C12H13BrO4 — CID 63558544

IUPAC3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OC1CCOC1
InChIInChI=1S/C12H13BrO4/c1-15-11-5-8(6-14)4-10(13)12(11)17-9-2-3-16-7-9/h4-6,9H,2-3,7H2,1H3
InChIKeyWSGZLSALMLIGJR-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.44
Rot. Bonds4

About 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde

3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde (PubChem CID 63558544) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
PubChem CID63558544
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OC1CCOC1
InChIInChI=1S/C12H13BrO4/c1-15-11-5-8(6-14)4-10(13)12(11)17-9-2-3-16-7-9/h4-6,9H,2-3,7H2,1H3
InChIKeyWSGZLSALMLIGJR-UHFFFAOYSA-N
XLogP2.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
CID 79901943
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
CID 77013702
N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63557340
[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
3,5-dibromo-4-cyclopentyloxybenzaldehyde
CID 107738345
1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107134312
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
CID 63557572
[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
1-(3-bromo-4-cyclopropyloxy-5-methoxyphenyl)cyclopropan-1-amine
CID 84815906

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde?
The IUPAC name of 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde (CID 63558544) is 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde is COc1cc(C=O)cc(Br)c1OC1CCOC1.
What is the InChIKey of 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde?
The InChIKey is WSGZLSALMLIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-15-11-5-8(6-14)4-10(13)12(11)17-9-2-3-16-7-9/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde?
3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde has a molecular weight of 301.14 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde is sourced from PubChem (CID 63558544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).