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

C10H15NO3 — CID 91195473

IUPAC1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one
SMILESCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-8(12)11-9(13)6-7-10(11)14/h6-7,13-14H,2-5H2,1H3
InChIKeyXQLFQVOPFOXVMO-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.12
Rot. Bonds4

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

1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one (PubChem CID 91195473) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one
PubChem CID91195473
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one
SMILESCCCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-8(12)11-9(13)6-7-10(11)14/h6-7,13-14H,2-5H2,1H3
InChIKeyXQLFQVOPFOXVMO-UHFFFAOYSA-N
XLogP2.12
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.12
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

1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
1-Pentylpyrrole-2,5-diol
CID 54382624
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
1-(2,5-Dihydroxypyrrol-1-yl)-2,2,2-trifluoroethanone
CID 54277587
Tert-butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53637766
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
1-Heptylpyrrole-2,5-diol
CID 53681999

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one (CID 91195473) is 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one is CCCCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one?
The InChIKey is XQLFQVOPFOXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-4-5-8(12)11-9(13)6-7-10(11)14/h6-7,13-14H,2-5H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)hexan-1-one has a molecular weight of 197.23 g/mol, XLogP of 2.12, 4 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)hexan-1-one is sourced from PubChem (CID 91195473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).