5-chloro-2-propan-2-ylbenzaldehyde

C10H11ClO — CID 66161467

IUPAC5-chloro-2-propan-2-ylbenzaldehyde
SMILESCC(C)c1ccc(Cl)cc1C=O
InChIInChI=1S/C10H11ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-7H,1-2H3
InChIKeyKUGQOKROJFMWCP-UHFFFAOYSA-N
MW182.65 g/mol
LogP3.28
Rot. Bonds2

About 5-chloro-2-propan-2-ylbenzaldehyde

5-chloro-2-propan-2-ylbenzaldehyde (PubChem CID 66161467) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 5-chloro-2-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-propan-2-ylbenzaldehyde
PubChem CID66161467
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name5-chloro-2-propan-2-ylbenzaldehyde
SMILESCC(C)c1ccc(Cl)cc1C=O
InChIInChI=1S/C10H11ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-7H,1-2H3
InChIKeyKUGQOKROJFMWCP-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 53.28
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-chloro-2-propan-2-ylbenzaldehyde?
The IUPAC name of 5-chloro-2-propan-2-ylbenzaldehyde (CID 66161467) is 5-chloro-2-propan-2-ylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-propan-2-ylbenzaldehyde?
The canonical SMILES for 5-chloro-2-propan-2-ylbenzaldehyde is CC(C)c1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-propan-2-ylbenzaldehyde?
The InChIKey is KUGQOKROJFMWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-7H,1-2H3.
What are the key properties of 5-chloro-2-propan-2-ylbenzaldehyde?
5-chloro-2-propan-2-ylbenzaldehyde has a molecular weight of 182.65 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-ylbenzaldehyde is sourced from PubChem (CID 66161467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).