(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile

C13H13N3O2 — CID 132648228

IUPAC(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile
SMILESC[C@@]12C(=O)C[C@@H](C#N)[C@]1(C)C(O)(C#N)C[C@H]2C#N
InChIInChI=1S/C13H13N3O2/c1-11-9(6-15)4-13(18,7-16)12(11,2)8(5-14)3-10(11)17/h8-9,18H,3-4H2,1-2H3/t8-,9-,11+,12-,13?/m0/s1
InChIKeyHRRDIXPWKHWEJL-CUEFOKDHSA-N
MW243.27 g/mol
LogP0.91
Rot. Bonds

About (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile

(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile (PubChem CID 132648228) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile.

Molecular Properties

Compound Name(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile
PubChem CID132648228
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile
SMILESC[C@@]12C(=O)C[C@@H](C#N)[C@]1(C)C(O)(C#N)C[C@H]2C#N
InChIInChI=1S/C13H13N3O2/c1-11-9(6-15)4-13(18,7-16)12(11,2)8(5-14)3-10(11)17/h8-9,18H,3-4H2,1-2H3/t8-,9-,11+,12-,13?/m0/s1
InChIKeyHRRDIXPWKHWEJL-CUEFOKDHSA-N
XLogP0.91
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 12987245
(4R)-1-hydroxy-3-methyl-2-oxo-4-propan-2-ylcyclopentane-1-carbonitrile
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(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
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CID 58971065
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CID 174496541
1,2,7-trimethyltricyclo[3.2.0.02,7]heptan-3-one
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1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
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1-cyclopentyl-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023149
(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile
CID 125113976

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile?
The IUPAC name of (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile (CID 132648228) is (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile.
What is the SMILES notation for (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile?
The canonical SMILES for (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile is C[C@@]12C(=O)C[C@@H](C#N)[C@]1(C)C(O)(C#N)C[C@H]2C#N.
What is the InChIKey of (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile?
The InChIKey is HRRDIXPWKHWEJL-CUEFOKDHSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-11-9(6-15)4-13(18,7-16)12(11,2)8(5-14)3-10(11)17/h8-9,18H,3-4H2,1-2H3/t8-,9-,11+,12-,13?/m0/s1.
What are the key properties of (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile?
(1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile has a molecular weight of 243.27 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,6aS)-3-hydroxy-3a,6a-dimethyl-6-oxo-1,2,4,5-tetrahydropentalene-1,3,4-tricarbonitrile is sourced from PubChem (CID 132648228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).