9-(2,5-dioxopyrrol-1-yl)nonanoic acid

C13H19NO4 — CID 10729548

IUPAC9-(2,5-dioxopyrrol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c15-11-8-9-12(16)14(11)10-6-4-2-1-3-5-7-13(17)18/h8-9H,1-7,10H2,(H,17,18)
InChIKeyVTPOJNNYHQUUCT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.73
Rot. Bonds9

About 9-(2,5-dioxopyrrol-1-yl)nonanoic acid

9-(2,5-dioxopyrrol-1-yl)nonanoic acid (PubChem CID 10729548) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 9-(2,5-dioxopyrrol-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(2,5-dioxopyrrol-1-yl)nonanoic acid
PubChem CID10729548
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name9-(2,5-dioxopyrrol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c15-11-8-9-12(16)14(11)10-6-4-2-1-3-5-7-13(17)18/h8-9H,1-7,10H2,(H,17,18)
InChIKeyVTPOJNNYHQUUCT-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
6-Maleimidohexanoic acid
CID 573683
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
epsilon-N-citraconylaminocaproate
CID 191265
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
7-[Acryloyl(nonyl)amino]heptanoic acid
CID 71399865
Maleimidoundecanoic acid
CID 18477222
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
Fluoro 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 175311182

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dioxopyrrol-1-yl)nonanoic acid?
The IUPAC name of 9-(2,5-dioxopyrrol-1-yl)nonanoic acid (CID 10729548) is 9-(2,5-dioxopyrrol-1-yl)nonanoic acid.
What is the SMILES notation for 9-(2,5-dioxopyrrol-1-yl)nonanoic acid?
The canonical SMILES for 9-(2,5-dioxopyrrol-1-yl)nonanoic acid is O=C(O)CCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 9-(2,5-dioxopyrrol-1-yl)nonanoic acid?
The InChIKey is VTPOJNNYHQUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-11-8-9-12(16)14(11)10-6-4-2-1-3-5-7-13(17)18/h8-9H,1-7,10H2,(H,17,18).
What are the key properties of 9-(2,5-dioxopyrrol-1-yl)nonanoic acid?
9-(2,5-dioxopyrrol-1-yl)nonanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dioxopyrrol-1-yl)nonanoic acid is sourced from PubChem (CID 10729548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).