(3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione

C16H12N2O5 — CID 100817039

IUPAC(3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione
SMILESO=C1N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1cccc(O)c1
InChIInChI=1S/C16H12N2O5/c19-10-5-3-4-9(8-10)18-14(21)17-15(22)13(20)11-6-1-2-7-12(11)16(15,18)23/h1-8,19,22-23H,(H,17,21)/t15-,16-/m1/s1
InChIKeySOSVHHARGGATPT-HZPDHXFCSA-N
MW312.28 g/mol
LogP0.65
Rot. Bonds1

About (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione

(3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione (PubChem CID 100817039) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione.

Molecular Properties

Compound Name(3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione
PubChem CID100817039
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione
SMILESO=C1N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1cccc(O)c1
InChIInChI=1S/C16H12N2O5/c19-10-5-3-4-9(8-10)18-14(21)17-15(22)13(20)11-6-1-2-7-12(11)16(15,18)23/h1-8,19,22-23H,(H,17,21)/t15-,16-/m1/s1
InChIKeySOSVHHARGGATPT-HZPDHXFCSA-N
XLogP0.65
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione?
The IUPAC name of (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione (CID 100817039) is (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione.
What is the SMILES notation for (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione?
The canonical SMILES for (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione is O=C1N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1cccc(O)c1.
What is the InChIKey of (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione?
The InChIKey is SOSVHHARGGATPT-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-10-5-3-4-9(8-10)18-14(21)17-15(22)13(20)11-6-1-2-7-12(11)16(15,18)23/h1-8,19,22-23H,(H,17,21)/t15-,16-/m1/s1.
What are the key properties of (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione?
(3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione has a molecular weight of 312.28 g/mol, XLogP of 0.65, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-3a,8b-dihydroxy-1-(3-hydroxyphenyl)-3H-indeno[1,2-d]imidazole-2,4-dione is sourced from PubChem (CID 100817039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).