(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile

C13H15NO2 — CID 135263667

IUPAC(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CC=CO[C@@H]12
InChIInChI=1S/C13H15NO2/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h4,6-7,11H,5H2,1-3H3/t11-,13+/m0/s1
InChIKeyANKQESIFIVCJFM-WCQYABFASA-N
MW217.27 g/mol
LogP2.35
Rot. Bonds

About (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile

(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile (PubChem CID 135263667) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile
PubChem CID135263667
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CC=CO[C@@H]12
InChIInChI=1S/C13H15NO2/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h4,6-7,11H,5H2,1-3H3/t11-,13+/m0/s1
InChIKeyANKQESIFIVCJFM-WCQYABFASA-N
XLogP2.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile?
The IUPAC name of (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile (CID 135263667) is (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile?
The canonical SMILES for (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CC=CO[C@@H]12.
What is the InChIKey of (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile?
The InChIKey is ANKQESIFIVCJFM-WCQYABFASA-N. The full InChI is InChI=1S/C13H15NO2/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h4,6-7,11H,5H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile?
(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 135263667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).