3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde

C14H13BrN2O2 — CID 66153478

IUPAC3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2cncn2C2CC2)c(Br)c1
InChIInChI=1S/C14H13BrN2O2/c15-13-5-10(7-18)1-4-14(13)19-8-12-6-16-9-17(12)11-2-3-11/h1,4-7,9,11H,2-3,8H2
InChIKeyOJIIHWOXSKYNTD-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.37
Rot. Bonds5

About 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde

3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde (PubChem CID 66153478) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde
PubChem CID66153478
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2cncn2C2CC2)c(Br)c1
InChIInChI=1S/C14H13BrN2O2/c15-13-5-10(7-18)1-4-14(13)19-8-12-6-16-9-17(12)11-2-3-11/h1,4-7,9,11H,2-3,8H2
InChIKeyOJIIHWOXSKYNTD-UHFFFAOYSA-N
XLogP3.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.37
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

5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
CID 115961927
N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 66155021
5-[(4-bromo-3-fluorophenoxy)methyl]-1-cyclopropylimidazole
CID 66152904
3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
CID 55147721
1-[4-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]ethanol
CID 102948213
1-cyclopropyl-5-[(5-fluoro-2-methylphenoxy)methyl]imidazole
CID 102990484
1-cyclopropyl-5-[(2-fluoro-5-methylphenoxy)methyl]imidazole
CID 66148013
2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
CID 112611159
[4-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methoxyphenyl]methanamine
CID 66153666
3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]benzaldehyde
CID 107043156
2-[(3-cyclopropylimidazol-4-yl)methoxy]-4-methoxybenzoic acid
CID 66153089
(1R)-1-[5-chloro-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]ethanol
CID 66154464

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde (CID 66153478) is 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde is O=Cc1ccc(OCc2cncn2C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde?
The InChIKey is OJIIHWOXSKYNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-13-5-10(7-18)1-4-14(13)19-8-12-6-16-9-17(12)11-2-3-11/h1,4-7,9,11H,2-3,8H2.
What are the key properties of 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde?
3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde has a molecular weight of 321.17 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-cyclopropylimidazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 66153478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).