(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate

C9H8N4O6 — CID 91000221

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate
SMILESO=C(Cn1ccnc1[N+](=O)[O-])On1c(O)ccc1O
InChIInChI=1S/C9H8N4O6/c14-6-1-2-7(15)12(6)19-8(16)5-11-4-3-10-9(11)13(17)18/h1-4,14-15H,5H2
InChIKeyDXTUHVLYHTXJLI-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.34
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate (PubChem CID 91000221) has the molecular formula C9H8N4O6 and a molecular weight of 268.19 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate
PubChem CID91000221
Molecular FormulaC9H8N4O6
Molecular Weight268.19 g/mol
Exact Mass268.04
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate
SMILESO=C(Cn1ccnc1[N+](=O)[O-])On1c(O)ccc1O
InChIInChI=1S/C9H8N4O6/c14-6-1-2-7(15)12(6)19-8(16)5-11-4-3-10-9(11)13(17)18/h1-4,14-15H,5H2
InChIKeyDXTUHVLYHTXJLI-UHFFFAOYSA-N
XLogP-0.34
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
1-ethyl-2-nitroimidazole
CID 19802537
2-(2-nitroimidazol-1-yl)ethanimidamide
CID 121403945
1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one
CID 154089449
1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
CID 67157777
1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
CID 22904731
N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080
[3-acetyloxy-2-[(2-nitroimidazol-1-yl)methoxy]propyl] acetate
CID 15623416
N-[(Z)-2,3-difluorobut-2-enyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 148887354
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate (CID 91000221) is (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate is O=C(Cn1ccnc1[N+](=O)[O-])On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate?
The InChIKey is DXTUHVLYHTXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O6/c14-6-1-2-7(15)12(6)19-8(16)5-11-4-3-10-9(11)13(17)18/h1-4,14-15H,5H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate has a molecular weight of 268.19 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate is sourced from PubChem (CID 91000221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).