(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile

C13H10N2O3 — CID 682504

IUPAC(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile
SMILESCC1=C(C#N)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1
InChIInChI=1S/C13H10N2O3/c1-7-10(6-14)12(17)11(16)8-4-2-3-5-9(8)13(12,18)15-7/h2-5,15,17-18H,1H3/t12-,13-/m0/s1
InChIKeyJOZUSGLYPYFKLY-STQMWFEESA-N
MW242.23 g/mol
LogP0.16
Rot. Bonds

About (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile

(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile (PubChem CID 682504) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile
PubChem CID682504
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile
SMILESCC1=C(C#N)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1
InChIInChI=1S/C13H10N2O3/c1-7-10(6-14)12(17)11(16)8-4-2-3-5-9(8)13(12,18)15-7/h2-5,15,17-18H,1H3/t12-,13-/m0/s1
InChIKeyJOZUSGLYPYFKLY-STQMWFEESA-N
XLogP0.16
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile?
The IUPAC name of (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile (CID 682504) is (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile.
What is the SMILES notation for (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile?
The canonical SMILES for (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile is CC1=C(C#N)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1.
What is the InChIKey of (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile?
The InChIKey is JOZUSGLYPYFKLY-STQMWFEESA-N. The full InChI is InChI=1S/C13H10N2O3/c1-7-10(6-14)12(17)11(16)8-4-2-3-5-9(8)13(12,18)15-7/h2-5,15,17-18H,1H3/t12-,13-/m0/s1.
What are the key properties of (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile?
(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile has a molecular weight of 242.23 g/mol, XLogP of 0.16, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile is sourced from PubChem (CID 682504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).