2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde

C15H12Cl2O — CID 13186066

IUPAC2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde
SMILESCc1cc(C)c(C=O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H12Cl2O/c1-9-5-10(2)13(8-18)12(6-9)11-3-4-14(16)15(17)7-11/h3-8H,1-2H3
InChIKeyHQVMLLAUDVAADD-UHFFFAOYSA-N
MW279.17 g/mol
LogP5.09
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde

2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde (PubChem CID 13186066) has the molecular formula C15H12Cl2O and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde
PubChem CID13186066
Molecular FormulaC15H12Cl2O
Molecular Weight279.17 g/mol
Exact Mass278.03
IUPAC Name2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde
SMILESCc1cc(C)c(C=O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H12Cl2O/c1-9-5-10(2)13(8-18)12(6-9)11-3-4-14(16)15(17)7-11/h3-8H,1-2H3
InChIKeyHQVMLLAUDVAADD-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.17
LogP ≤ 55.09
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 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde?
The IUPAC name of 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde (CID 13186066) is 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde is Cc1cc(C)c(C=O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde?
The InChIKey is HQVMLLAUDVAADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O/c1-9-5-10(2)13(8-18)12(6-9)11-3-4-14(16)15(17)7-11/h3-8H,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde?
2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde has a molecular weight of 279.17 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4,6-dimethylbenzaldehyde is sourced from PubChem (CID 13186066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).