(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile

C13H13NO — CID 124707800

IUPAC(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile
SMILESN#C[C@@]12CCCc3cccc(c31)[C@H](O)C2
InChIInChI=1S/C13H13NO/c14-8-13-6-2-4-9-3-1-5-10(12(9)13)11(15)7-13/h1,3,5,11,15H,2,4,6-7H2/t11-,13+/m1/s1
InChIKeyIMTLLKHNEKBWBW-YPMHNXCESA-N
MW199.25 g/mol
LogP2.22
Rot. Bonds

About (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile

(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile (PubChem CID 124707800) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile.

Molecular Properties

Compound Name(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile
PubChem CID124707800
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile
SMILESN#C[C@@]12CCCc3cccc(c31)[C@H](O)C2
InChIInChI=1S/C13H13NO/c14-8-13-6-2-4-9-3-1-5-10(12(9)13)11(15)7-13/h1,3,5,11,15H,2,4,6-7H2/t11-,13+/m1/s1
InChIKeyIMTLLKHNEKBWBW-YPMHNXCESA-N
XLogP2.22
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile?
The IUPAC name of (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile (CID 124707800) is (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile.
What is the SMILES notation for (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile?
The canonical SMILES for (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile is N#C[C@@]12CCCc3cccc(c31)[C@H](O)C2.
What is the InChIKey of (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile?
The InChIKey is IMTLLKHNEKBWBW-YPMHNXCESA-N. The full InChI is InChI=1S/C13H13NO/c14-8-13-6-2-4-9-3-1-5-10(12(9)13)11(15)7-13/h1,3,5,11,15H,2,4,6-7H2/t11-,13+/m1/s1.
What are the key properties of (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile?
(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile is sourced from PubChem (CID 124707800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).