(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C13H13N3O5 — CID 99836291

IUPAC(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2[C@H](O)CCCN2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O5/c17-10-2-1-7-14-11(10)12(18)15(13(14)19)8-3-5-9(6-4-8)16(20)21/h3-6,10-11,17H,1-2,7H2/t10-,11-/m1/s1
InChIKeyXNTUHRXBEARONC-GHMZBOCLSA-N
MW291.26 g/mol
LogP0.89
Rot. Bonds2

About (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 99836291) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID99836291
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2[C@H](O)CCCN2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O5/c17-10-2-1-7-14-11(10)12(18)15(13(14)19)8-3-5-9(6-4-8)16(20)21/h3-6,10-11,17H,1-2,7H2/t10-,11-/m1/s1
InChIKeyXNTUHRXBEARONC-GHMZBOCLSA-N
XLogP0.89
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(8R,8aS)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836245
(8R,8aS)-8-hydroxy-2-(2-methylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 100639472
2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol
CID 11380715
2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 46786396
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
(2R)-N-cyclopropyl-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 68685984
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 91262224
(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
CID 11821375

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 99836291) is (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1[C@H]2[C@H](O)CCCN2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is XNTUHRXBEARONC-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-10-2-1-7-14-11(10)12(18)15(13(14)19)8-3-5-9(6-4-8)16(20)21/h3-6,10-11,17H,1-2,7H2/t10-,11-/m1/s1.
What are the key properties of (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 291.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 99836291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).