5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde

C15H15BrN2O2 — CID 115961927

IUPAC5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCc1cncn1C1CC1
InChIInChI=1S/C15H15BrN2O2/c1-10-4-12(16)5-11(7-19)15(10)20-8-14-6-17-9-18(14)13-2-3-13/h4-7,9,13H,2-3,8H2,1H3
InChIKeyGGQONADENLJROU-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.68
Rot. Bonds5

About 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde

5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde (PubChem CID 115961927) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
PubChem CID115961927
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCc1cncn1C1CC1
InChIInChI=1S/C15H15BrN2O2/c1-10-4-12(16)5-11(7-19)15(10)20-8-14-6-17-9-18(14)13-2-3-13/h4-7,9,13H,2-3,8H2,1H3
InChIKeyGGQONADENLJROU-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde?
The IUPAC name of 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde (CID 115961927) is 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde?
The canonical SMILES for 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde is Cc1cc(Br)cc(C=O)c1OCc1cncn1C1CC1.
What is the InChIKey of 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde?
The InChIKey is GGQONADENLJROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-4-12(16)5-11(7-19)15(10)20-8-14-6-17-9-18(14)13-2-3-13/h4-7,9,13H,2-3,8H2,1H3.
What are the key properties of 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde?
5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde has a molecular weight of 335.20 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]-3-methylbenzaldehyde is sourced from PubChem (CID 115961927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).