3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde

C12H13BrO3 — CID 61391436

IUPAC3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde
SMILESO=Cc1cccc(Br)c1OC1CCCC1O
InChIInChI=1S/C12H13BrO3/c13-9-4-1-3-8(7-14)12(9)16-11-6-2-5-10(11)15/h1,3-4,7,10-11,15H,2,5-6H2
InChIKeyZJTDJJIDHZHDTD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.55
Rot. Bonds3

About 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde

3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde (PubChem CID 61391436) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde
PubChem CID61391436
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde
SMILESO=Cc1cccc(Br)c1OC1CCCC1O
InChIInChI=1S/C12H13BrO3/c13-9-4-1-3-8(7-14)12(9)16-11-6-2-5-10(11)15/h1,3-4,7,10-11,15H,2,5-6H2
InChIKeyZJTDJJIDHZHDTD-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(2-hydroxycyclopentyl)oxybenzaldehyde?
The IUPAC name of 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde (CID 61391436) is 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde.
What is the SMILES notation for 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde?
The canonical SMILES for 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde is O=Cc1cccc(Br)c1OC1CCCC1O.
What is the InChIKey of 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde?
The InChIKey is ZJTDJJIDHZHDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-9-4-1-3-8(7-14)12(9)16-11-6-2-5-10(11)15/h1,3-4,7,10-11,15H,2,5-6H2.
What are the key properties of 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde?
3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde has a molecular weight of 285.14 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-hydroxycyclopentyl)oxybenzaldehyde is sourced from PubChem (CID 61391436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).