(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile

C15H19NO — CID 132502494

IUPAC(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile
SMILESCC(C)[C@@H]1CC[C@@H](C)C2=CC(=O)C=C[C@@]21C#N
InChIInChI=1S/C15H19NO/c1-10(2)13-5-4-11(3)14-8-12(17)6-7-15(13,14)9-16/h6-8,10-11,13H,4-5H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyWFDHASHMUGCKKA-ZLDLUXBVSA-N
MW229.32 g/mol
LogP3.26
Rot. Bonds1

About (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile

(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile (PubChem CID 132502494) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile
PubChem CID132502494
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile
SMILESCC(C)[C@@H]1CC[C@@H](C)C2=CC(=O)C=C[C@@]21C#N
InChIInChI=1S/C15H19NO/c1-10(2)13-5-4-11(3)14-8-12(17)6-7-15(13,14)9-16/h6-8,10-11,13H,4-5H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyWFDHASHMUGCKKA-ZLDLUXBVSA-N
XLogP3.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile?
The IUPAC name of (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile (CID 132502494) is (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile.
What is the SMILES notation for (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile?
The canonical SMILES for (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile is CC(C)[C@@H]1CC[C@@H](C)C2=CC(=O)C=C[C@@]21C#N.
What is the InChIKey of (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile?
The InChIKey is WFDHASHMUGCKKA-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H19NO/c1-10(2)13-5-4-11(3)14-8-12(17)6-7-15(13,14)9-16/h6-8,10-11,13H,4-5H2,1-3H3/t11-,13+,15+/m1/s1.
What are the key properties of (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile?
(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile is sourced from PubChem (CID 132502494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).