5-tert-butyl-2-chlorobenzaldehyde

C11H13ClO — CID 50997855

IUPAC5-tert-butyl-2-chlorobenzaldehyde
SMILESCC(C)(C)c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C11H13ClO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-7H,1-3H3
InChIKeyIHPVWNOEIRAVOE-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.45
Rot. Bonds1

About 5-tert-butyl-2-chlorobenzaldehyde

5-tert-butyl-2-chlorobenzaldehyde (PubChem CID 50997855) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 5-tert-butyl-2-chlorobenzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-chlorobenzaldehyde
PubChem CID50997855
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name5-tert-butyl-2-chlorobenzaldehyde
SMILESCC(C)(C)c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C11H13ClO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-7H,1-3H3
InChIKeyIHPVWNOEIRAVOE-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tert-butyl-2-chlorobenzaldehyde?
The IUPAC name of 5-tert-butyl-2-chlorobenzaldehyde (CID 50997855) is 5-tert-butyl-2-chlorobenzaldehyde.
What is the SMILES notation for 5-tert-butyl-2-chlorobenzaldehyde?
The canonical SMILES for 5-tert-butyl-2-chlorobenzaldehyde is CC(C)(C)c1ccc(Cl)c(C=O)c1.
What is the InChIKey of 5-tert-butyl-2-chlorobenzaldehyde?
The InChIKey is IHPVWNOEIRAVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-7H,1-3H3.
What are the key properties of 5-tert-butyl-2-chlorobenzaldehyde?
5-tert-butyl-2-chlorobenzaldehyde has a molecular weight of 196.68 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chlorobenzaldehyde is sourced from PubChem (CID 50997855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).