(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile

C12H12N2O2 — CID 14173156

IUPAC(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile
SMILESC[C@@]12CC(C#N)=C(O)[C@]1(C)CC(C#N)C2=O
InChIInChI=1S/C12H12N2O2/c1-11-3-7(5-13)10(16)12(11,2)4-8(6-14)9(11)15/h7,15H,3-4H2,1-2H3/t7?,11-,12-/m0/s1
InChIKeyIUWXZVAJLVDKRA-JCADVYKZSA-N
MW216.24 g/mol
LogP1.85
Rot. Bonds

About (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile

(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile (PubChem CID 14173156) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile.

Molecular Properties

Compound Name(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile
PubChem CID14173156
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile
SMILESC[C@@]12CC(C#N)=C(O)[C@]1(C)CC(C#N)C2=O
InChIInChI=1S/C12H12N2O2/c1-11-3-7(5-13)10(16)12(11,2)4-8(6-14)9(11)15/h7,15H,3-4H2,1-2H3/t7?,11-,12-/m0/s1
InChIKeyIUWXZVAJLVDKRA-JCADVYKZSA-N
XLogP1.85
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile?
The IUPAC name of (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile (CID 14173156) is (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile.
What is the SMILES notation for (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile?
The canonical SMILES for (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile is C[C@@]12CC(C#N)=C(O)[C@]1(C)CC(C#N)C2=O.
What is the InChIKey of (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile?
The InChIKey is IUWXZVAJLVDKRA-JCADVYKZSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-11-3-7(5-13)10(16)12(11,2)4-8(6-14)9(11)15/h7,15H,3-4H2,1-2H3/t7?,11-,12-/m0/s1.
What are the key properties of (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile?
(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile is sourced from PubChem (CID 14173156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).