3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde

C13H13BrN2O2 — CID 114528030

IUPAC3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
SMILESCn1ccnc1CCOc1c(Br)cccc1C=O
InChIInChI=1S/C13H13BrN2O2/c1-16-7-6-15-12(16)5-8-18-13-10(9-17)3-2-4-11(13)14/h2-4,6-7,9H,5,8H2,1H3
InChIKeyATEZSETURGZYHY-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.62
Rot. Bonds5

About 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde

3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde (PubChem CID 114528030) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
PubChem CID114528030
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
SMILESCn1ccnc1CCOc1c(Br)cccc1C=O
InChIInChI=1S/C13H13BrN2O2/c1-16-7-6-15-12(16)5-8-18-13-10(9-17)3-2-4-11(13)14/h2-4,6-7,9H,5,8H2,1H3
InChIKeyATEZSETURGZYHY-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.62
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

1-[2-(1-methylimidazol-2-yl)ethyl]indole-4-carbaldehyde
CID 114528876
1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530916
3-bromo-2-butoxybenzaldehyde
CID 61390829
3-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]aniline
CID 107716171
2-[2-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528447
6-[2-(1-methylimidazol-2-yl)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 114528031
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
3-bromo-2-[2-(2-hydroxyethoxy)ethoxy]benzaldehyde
CID 61391298
N-[[3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527280
5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527410
4-methoxy-3-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528014
[3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanamine
CID 114526998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde (CID 114528030) is 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde is Cn1ccnc1CCOc1c(Br)cccc1C=O.
What is the InChIKey of 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde?
The InChIKey is ATEZSETURGZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-7-6-15-12(16)5-8-18-13-10(9-17)3-2-4-11(13)14/h2-4,6-7,9H,5,8H2,1H3.
What are the key properties of 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde?
3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde has a molecular weight of 309.16 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 114528030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).