(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile

C10H10N4O2 — CID 15557652

IUPAC(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile
SMILESC[C@]12NC(=O)[C@H](C#N)[C@@]1(C)NC(=O)[C@@H]2C#N
InChIInChI=1S/C10H10N4O2/c1-9-5(3-11)7(15)14-10(9,2)6(4-12)8(16)13-9/h5-6H,1-2H3,(H,13,16)(H,14,15)/t5-,6-,9+,10+/m0/s1
InChIKeyRQQONYJQDRGUDA-DWAQLAQLSA-N
MW218.22 g/mol
LogP-0.96
Rot. Bonds

About (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile

(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile (PubChem CID 15557652) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile
PubChem CID15557652
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile
SMILESC[C@]12NC(=O)[C@H](C#N)[C@@]1(C)NC(=O)[C@@H]2C#N
InChIInChI=1S/C10H10N4O2/c1-9-5(3-11)7(15)14-10(9,2)6(4-12)8(16)13-9/h5-6H,1-2H3,(H,13,16)(H,14,15)/t5-,6-,9+,10+/m0/s1
InChIKeyRQQONYJQDRGUDA-DWAQLAQLSA-N
XLogP-0.96
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile?
The IUPAC name of (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile (CID 15557652) is (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile.
What is the SMILES notation for (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile?
The canonical SMILES for (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile is C[C@]12NC(=O)[C@H](C#N)[C@@]1(C)NC(=O)[C@@H]2C#N.
What is the InChIKey of (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile?
The InChIKey is RQQONYJQDRGUDA-DWAQLAQLSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-9-5(3-11)7(15)14-10(9,2)6(4-12)8(16)13-9/h5-6H,1-2H3,(H,13,16)(H,14,15)/t5-,6-,9+,10+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile?
(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile has a molecular weight of 218.22 g/mol, XLogP of -0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile is sourced from PubChem (CID 15557652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).