4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one

C10H14N2O3 — CID 91392783

IUPAC4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one
SMILESO=C1CC(n2c(O)ccc2O)CCCN1
InChIInChI=1S/C10H14N2O3/c13-8-6-7(2-1-5-11-8)12-9(14)3-4-10(12)15/h3-4,7,14-15H,1-2,5-6H2,(H,11,13)
InChIKeyNAFLDIGRJUEYJP-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.74
Rot. Bonds1

About 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one

4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one (PubChem CID 91392783) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one
PubChem CID91392783
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one
SMILESO=C1CC(n2c(O)ccc2O)CCCN1
InChIInChI=1S/C10H14N2O3/c13-8-6-7(2-1-5-11-8)12-9(14)3-4-10(12)15/h3-4,7,14-15H,1-2,5-6H2,(H,11,13)
InChIKeyNAFLDIGRJUEYJP-UHFFFAOYSA-N
XLogP0.74
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
2-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 53928477
6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188
6-(2,5-Dihydroxypyrrol-1-yl)hexanehydrazide
CID 54078590
3-(2,5-Dihydroxypyrrol-1-yl)pyrrolidin-2-one
CID 54111603
6-(2,5-dihydroxypyrrol-1-yl)-6-oxo-N-prop-2-enoylhexanamide
CID 54249191
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-oxoazetidin-3-yl)acetamide
CID 54252739
2-(2,5-Dihydroxypyrrol-1-yl)butanediamide
CID 54360136
1-Piperidin-4-ylpyrrole-2,5-diol
CID 54462773
3-(2,5-Dihydroxypyrrol-1-yl)propanamide
CID 54572257

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one (CID 91392783) is 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one is O=C1CC(n2c(O)ccc2O)CCCN1.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
The InChIKey is NAFLDIGRJUEYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-8-6-7(2-1-5-11-8)12-9(14)3-4-10(12)15/h3-4,7,14-15H,1-2,5-6H2,(H,11,13).
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one has a molecular weight of 210.23 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)azepan-2-one is sourced from PubChem (CID 91392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).