3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

C18H15ClN2O4 — CID 43844287

IUPAC3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)CC(Nc2ccccc2Cl)C1=O
InChIInChI=1S/C18H15ClN2O4/c1-10-6-7-11(18(24)25)8-15(10)21-16(22)9-14(17(21)23)20-13-5-3-2-4-12(13)19/h2-8,14,20H,9H2,1H3,(H,24,25)
InChIKeyBCKFCWIXPITOQS-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.09
Rot. Bonds4

About 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (PubChem CID 43844287) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
PubChem CID43844287
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)CC(Nc2ccccc2Cl)C1=O
InChIInChI=1S/C18H15ClN2O4/c1-10-6-7-11(18(24)25)8-15(10)21-16(22)9-14(17(21)23)20-13-5-3-2-4-12(13)19/h2-8,14,20H,9H2,1H3,(H,24,25)
InChIKeyBCKFCWIXPITOQS-UHFFFAOYSA-N
XLogP3.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (CID 43844287) is 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)CC(Nc2ccccc2Cl)C1=O.
What is the InChIKey of 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The InChIKey is BCKFCWIXPITOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-10-6-7-11(18(24)25)8-15(10)21-16(22)9-14(17(21)23)20-13-5-3-2-4-12(13)19/h2-8,14,20H,9H2,1H3,(H,24,25).
What are the key properties of 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid has a molecular weight of 358.78 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 43844287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).