9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid

C20H24N4O4 — CID 24793605

IUPAC9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(CN2C(=O)c3ccccc3C2=O)nn1
InChIInChI=1S/C20H24N4O4/c25-18(26)12-6-4-2-1-3-5-9-15-13-23(22-21-15)14-24-19(27)16-10-7-8-11-17(16)20(24)28/h7-8,10-11,13H,1-6,9,12,14H2,(H,25,26)
InChIKeyKLIKRNNSQMTCNR-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.89
Rot. Bonds11

About 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid

9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid (PubChem CID 24793605) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid.

Molecular Properties

Compound Name9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid
PubChem CID24793605
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(CN2C(=O)c3ccccc3C2=O)nn1
InChIInChI=1S/C20H24N4O4/c25-18(26)12-6-4-2-1-3-5-9-15-13-23(22-21-15)14-24-19(27)16-10-7-8-11-17(16)20(24)28/h7-8,10-11,13H,1-6,9,12,14H2,(H,25,26)
InChIKeyKLIKRNNSQMTCNR-UHFFFAOYSA-N
XLogP2.89
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid?
The IUPAC name of 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid (CID 24793605) is 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid.
What is the SMILES notation for 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid?
The canonical SMILES for 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid is O=C(O)CCCCCCCCc1cn(CN2C(=O)c3ccccc3C2=O)nn1.
What is the InChIKey of 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid?
The InChIKey is KLIKRNNSQMTCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-18(26)12-6-4-2-1-3-5-9-15-13-23(22-21-15)14-24-19(27)16-10-7-8-11-17(16)20(24)28/h7-8,10-11,13H,1-6,9,12,14H2,(H,25,26).
What are the key properties of 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid?
9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]nonanoic acid is sourced from PubChem (CID 24793605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).