(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C15H15BrN2O3 — CID 99797440

IUPAC(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C(=O)N1[C@@H]1CCc2c(Br)cccc21
InChIInChI=1S/C15H15BrN2O3/c16-11-3-1-2-10-9(11)4-5-12(10)18-14(20)13-6-8(19)7-17(13)15(18)21/h1-3,8,12-13,19H,4-7H2/t8-,12-,13+/m1/s1
InChIKeyQJLJZNWMRORYER-WQHBLYJGSA-N
MW351.20 g/mol
LogP1.83
Rot. Bonds1

About (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 99797440) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID99797440
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C(=O)N1[C@@H]1CCc2c(Br)cccc21
InChIInChI=1S/C15H15BrN2O3/c16-11-3-1-2-10-9(11)4-5-12(10)18-14(20)13-6-8(19)7-17(13)15(18)21/h1-3,8,12-13,19H,4-7H2/t8-,12-,13+/m1/s1
InChIKeyQJLJZNWMRORYER-WQHBLYJGSA-N
XLogP1.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 99797440) is (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2C[C@@H](O)CN2C(=O)N1[C@@H]1CCc2c(Br)cccc21.
What is the InChIKey of (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is QJLJZNWMRORYER-WQHBLYJGSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-11-3-1-2-10-9(11)4-5-12(10)18-14(20)13-6-8(19)7-17(13)15(18)21/h1-3,8,12-13,19H,4-7H2/t8-,12-,13+/m1/s1.
What are the key properties of (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 351.20 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 99797440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).