2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

C16H10ClNO4 — CID 9079397

IUPAC2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C16H10ClNO4/c17-11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)
InChIKeyAIUFCBRGPJWBBC-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.83
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 9079397) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID9079397
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C16H10ClNO4/c17-11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)
InChIKeyAIUFCBRGPJWBBC-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 9079397) is 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is AIUFCBRGPJWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c17-11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 315.71 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 9079397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).