3-bromo-5-cyclopentyl-4-methoxybenzaldehyde

C13H15BrO2 — CID 117454995

IUPAC3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
SMILESCOc1c(Br)cc(C=O)cc1C1CCCC1
InChIInChI=1S/C13H15BrO2/c1-16-13-11(10-4-2-3-5-10)6-9(8-15)7-12(13)14/h6-8,10H,2-5H2,1H3
InChIKeyUVODSSLKCRDIAH-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.93
Rot. Bonds3

About 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde

3-bromo-5-cyclopentyl-4-methoxybenzaldehyde (PubChem CID 117454995) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
PubChem CID117454995
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name3-bromo-5-cyclopentyl-4-methoxybenzaldehyde
SMILESCOc1c(Br)cc(C=O)cc1C1CCCC1
InChIInChI=1S/C13H15BrO2/c1-16-13-11(10-4-2-3-5-10)6-9(8-15)7-12(13)14/h6-8,10H,2-5H2,1H3
InChIKeyUVODSSLKCRDIAH-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde?
The IUPAC name of 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde (CID 117454995) is 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde is COc1c(Br)cc(C=O)cc1C1CCCC1.
What is the InChIKey of 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde?
The InChIKey is UVODSSLKCRDIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-16-13-11(10-4-2-3-5-10)6-9(8-15)7-12(13)14/h6-8,10H,2-5H2,1H3.
What are the key properties of 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde?
3-bromo-5-cyclopentyl-4-methoxybenzaldehyde has a molecular weight of 283.16 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclopentyl-4-methoxybenzaldehyde is sourced from PubChem (CID 117454995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).