5-bromo-3-tert-butyl-2-hydroxybenzaldehyde

C11H13BrO2 — CID 797006

IUPAC5-bromo-3-tert-butyl-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(Br)cc(C=O)c1O
InChIInChI=1S/C11H13BrO2/c1-11(2,3)9-5-8(12)4-7(6-13)10(9)14/h4-6,14H,1-3H3
InChIKeyDTEMRMZXDSDCPQ-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.26
Rot. Bonds1

About 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde

5-bromo-3-tert-butyl-2-hydroxybenzaldehyde (PubChem CID 797006) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-2-hydroxybenzaldehyde
PubChem CID797006
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name5-bromo-3-tert-butyl-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(Br)cc(C=O)c1O
InChIInChI=1S/C11H13BrO2/c1-11(2,3)9-5-8(12)4-7(6-13)10(9)14/h4-6,14H,1-3H3
InChIKeyDTEMRMZXDSDCPQ-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde?
The IUPAC name of 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde (CID 797006) is 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde?
The canonical SMILES for 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde is CC(C)(C)c1cc(Br)cc(C=O)c1O.
What is the InChIKey of 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde?
The InChIKey is DTEMRMZXDSDCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-11(2,3)9-5-8(12)4-7(6-13)10(9)14/h4-6,14H,1-3H3.
What are the key properties of 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde?
5-bromo-3-tert-butyl-2-hydroxybenzaldehyde has a molecular weight of 257.13 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 797006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).