1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one

C13H21NO3 — CID 54432084

IUPAC1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
SMILESCCCCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-6-7-8-11(15)14-12(16)9-10-13(14)17/h9-10,16-17H,2-8H2,1H3
InChIKeyWIEAPESWANOHIP-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.29
Rot. Bonds7

About 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one

1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one (PubChem CID 54432084) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
PubChem CID54432084
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
SMILESCCCCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-6-7-8-11(15)14-12(16)9-10-13(14)17/h9-10,16-17H,2-8H2,1H3
InChIKeyWIEAPESWANOHIP-UHFFFAOYSA-N
XLogP3.29
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57280249
1-nonylpyrrole-2,5-diol
CID 54200108
1-hexylpyrrole-2,5-diol
CID 54126791
1-pyrrol-1-yltetradecan-1-one
CID 91591634
1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one
CID 71348638
1-(3-acetyl-2-sulfanylidenebenzimidazol-1-yl)hexan-1-one
CID 54769395
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(2,6-dichlorophenyl)heptan-1-one
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7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
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decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one (CID 54432084) is 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one is CCCCCCCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one?
The InChIKey is WIEAPESWANOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-4-5-6-7-8-11(15)14-12(16)9-10-13(14)17/h9-10,16-17H,2-8H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one has a molecular weight of 239.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one is sourced from PubChem (CID 54432084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).