2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid

C18H14N2O5 — CID 742625

IUPAC2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)O)c1
InChIInChI=1S/C18H14N2O5/c1-10-6-7-14(13(8-10)18(24)25)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8H,9H2,1H3,(H,19,21)(H,24,25)
InChIKeyPDUPCKUSHRGKAT-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.93
Rot. Bonds4

About 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid (PubChem CID 742625) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid
PubChem CID742625
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)O)c1
InChIInChI=1S/C18H14N2O5/c1-10-6-7-14(13(8-10)18(24)25)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8H,9H2,1H3,(H,19,21)(H,24,25)
InChIKeyPDUPCKUSHRGKAT-UHFFFAOYSA-N
XLogP1.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.93
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 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid (CID 742625) is 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid?
The InChIKey is PDUPCKUSHRGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-10-6-7-14(13(8-10)18(24)25)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8H,9H2,1H3,(H,19,21)(H,24,25).
What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid?
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 742625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).