2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride

C17H11Cl2NO3 — CID 88707613

IUPAC2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride
SMILESCc1cc(Cl)cc(C)c1N1C(=O)c2cccc(C(=O)Cl)c2C1=O
InChIInChI=1S/C17H11Cl2NO3/c1-8-6-10(18)7-9(2)14(8)20-16(22)12-5-3-4-11(15(19)21)13(12)17(20)23/h3-7H,1-2H3
InChIKeyNLJXWXOXXNIVAW-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.14
Rot. Bonds2

About 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride

2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride (PubChem CID 88707613) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride
PubChem CID88707613
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride
SMILESCc1cc(Cl)cc(C)c1N1C(=O)c2cccc(C(=O)Cl)c2C1=O
InChIInChI=1S/C17H11Cl2NO3/c1-8-6-10(18)7-9(2)14(8)20-16(22)12-5-3-4-11(15(19)21)13(12)17(20)23/h3-7H,1-2H3
InChIKeyNLJXWXOXXNIVAW-UHFFFAOYSA-N
XLogP4.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride (CID 88707613) is 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride is Cc1cc(Cl)cc(C)c1N1C(=O)c2cccc(C(=O)Cl)c2C1=O.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride?
The InChIKey is NLJXWXOXXNIVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-8-6-10(18)7-9(2)14(8)20-16(22)12-5-3-4-11(15(19)21)13(12)17(20)23/h3-7H,1-2H3.
What are the key properties of 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride?
2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride has a molecular weight of 348.19 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenyl)-1,3-dioxoisoindole-4-carbonyl chloride is sourced from PubChem (CID 88707613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).