3-(2-oxononyl)pyrrol-2-one

C13H19NO2 — CID 167616208

IUPAC3-(2-oxononyl)pyrrol-2-one
SMILESCCCCCCCC(=O)CC1=CC=NC1=O
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-6-7-12(15)10-11-8-9-14-13(11)16/h8-9H,2-7,10H2,1H3
InChIKeyLTUAEZAJEFWYAS-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.84
Rot. Bonds8

About 3-(2-oxononyl)pyrrol-2-one

3-(2-oxononyl)pyrrol-2-one (PubChem CID 167616208) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-oxononyl)pyrrol-2-one.

Molecular Properties

Compound Name3-(2-oxononyl)pyrrol-2-one
PubChem CID167616208
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(2-oxononyl)pyrrol-2-one
SMILESCCCCCCCC(=O)CC1=CC=NC1=O
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-6-7-12(15)10-11-8-9-14-13(11)16/h8-9H,2-7,10H2,1H3
InChIKeyLTUAEZAJEFWYAS-UHFFFAOYSA-N
XLogP2.84
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Oxocyclohexen-1-yl)azepin-2-one
CID 57257315
4-Pentylpyridine-2,3-dione
CID 77379890
3-Octylpyrrol-2-one
CID 140967878
3-Butylpyrrol-2-one
CID 140993562
3-Pentylpyrrol-2-one
CID 141007598
3-Hexadecylpyrrol-2-one
CID 150024905
3-Dodecanoylazepin-2-one
CID 153528148
(Z,2E)-N,2-di(ethylidene)octadec-9-enamide
CID 166515126
(Z,2E)-N,2-di(ethylidene)docos-13-enamide
CID 166515127
(2E)-N,2-di(ethylidene)docosanamide
CID 166515128
(2E)-N,2-di(propylidene)octadecanamide
CID 166515129
1-(2-Oxopyrrol-3-yl)heptane-2,4-dione
CID 167557917

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxononyl)pyrrol-2-one?
The IUPAC name of 3-(2-oxononyl)pyrrol-2-one (CID 167616208) is 3-(2-oxononyl)pyrrol-2-one.
What is the SMILES notation for 3-(2-oxononyl)pyrrol-2-one?
The canonical SMILES for 3-(2-oxononyl)pyrrol-2-one is CCCCCCCC(=O)CC1=CC=NC1=O.
What is the InChIKey of 3-(2-oxononyl)pyrrol-2-one?
The InChIKey is LTUAEZAJEFWYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-5-6-7-12(15)10-11-8-9-14-13(11)16/h8-9H,2-7,10H2,1H3.
What are the key properties of 3-(2-oxononyl)pyrrol-2-one?
3-(2-oxononyl)pyrrol-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxononyl)pyrrol-2-one is sourced from PubChem (CID 167616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).