1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione

C12H17N3O4 — CID 91067701

IUPAC1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione
SMILESO=C1CCC(=O)N(NCCn2c(O)ccc2O)CC1
InChIInChI=1S/C12H17N3O4/c16-9-1-2-12(19)15(7-5-9)13-6-8-14-10(17)3-4-11(14)18/h3-4,13,17-18H,1-2,5-8H2
InChIKeyFOWDXZJKGIQZOC-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.01
Rot. Bonds4

About 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione

1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione (PubChem CID 91067701) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione
PubChem CID91067701
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione
SMILESO=C1CCC(=O)N(NCCn2c(O)ccc2O)CC1
InChIInChI=1S/C12H17N3O4/c16-9-1-2-12(19)15(7-5-9)13-6-8-14-10(17)3-4-11(14)18/h3-4,13,17-18H,1-2,5-8H2
InChIKeyFOWDXZJKGIQZOC-UHFFFAOYSA-N
XLogP-0.01
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188
6-(2,5-Dihydroxypyrrol-1-yl)hexanehydrazide
CID 54078590
3-(2,5-Dihydroxypyrrol-1-yl)azepan-2-one
CID 90822006
4-(2,5-Dihydroxypyrrol-1-yl)azepan-2-one
CID 91392783
6-[3-(2,5-Dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide
CID 123457820
N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 123669029
2-Acetamido-6-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]hexanamide
CID 123991027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione?
The IUPAC name of 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione (CID 91067701) is 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione.
What is the SMILES notation for 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione?
The canonical SMILES for 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione is O=C1CCC(=O)N(NCCn2c(O)ccc2O)CC1.
What is the InChIKey of 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione?
The InChIKey is FOWDXZJKGIQZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-9-1-2-12(19)15(7-5-9)13-6-8-14-10(17)3-4-11(14)18/h3-4,13,17-18H,1-2,5-8H2.
What are the key properties of 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione?
1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione has a molecular weight of 267.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]azepane-2,5-dione is sourced from PubChem (CID 91067701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).