5-chloro-2,4-dimethylbenzaldehyde

C9H9ClO — CID 82645261

IUPAC5-chloro-2,4-dimethylbenzaldehyde
SMILESCc1cc(C)c(C=O)cc1Cl
InChIInChI=1S/C9H9ClO/c1-6-3-7(2)9(10)4-8(6)5-11/h3-5H,1-2H3
InChIKeyPYXBXUPSIIRTGO-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.77
Rot. Bonds1

About 5-chloro-2,4-dimethylbenzaldehyde

5-chloro-2,4-dimethylbenzaldehyde (PubChem CID 82645261) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 5-chloro-2,4-dimethylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dimethylbenzaldehyde
PubChem CID82645261
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name5-chloro-2,4-dimethylbenzaldehyde
SMILESCc1cc(C)c(C=O)cc1Cl
InChIInChI=1S/C9H9ClO/c1-6-3-7(2)9(10)4-8(6)5-11/h3-5H,1-2H3
InChIKeyPYXBXUPSIIRTGO-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.77
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-2,4-dimethylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dimethylbenzaldehyde (CID 82645261) is 5-chloro-2,4-dimethylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dimethylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dimethylbenzaldehyde is Cc1cc(C)c(C=O)cc1Cl.
What is the InChIKey of 5-chloro-2,4-dimethylbenzaldehyde?
The InChIKey is PYXBXUPSIIRTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-6-3-7(2)9(10)4-8(6)5-11/h3-5H,1-2H3.
What are the key properties of 5-chloro-2,4-dimethylbenzaldehyde?
5-chloro-2,4-dimethylbenzaldehyde has a molecular weight of 168.62 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethylbenzaldehyde is sourced from PubChem (CID 82645261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).