[(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate

C16H12N2O2 — CID 102395942

IUPAC[(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C=CC2c2c(C#N)ccc(C#N)c21
InChIInChI=1S/C16H12N2O2/c1-9(19)20-14-6-10-4-5-13(10)15-11(7-17)2-3-12(8-18)16(14)15/h2-5,10,13-14H,6H2,1H3/t10-,13?,14-/m0/s1
InChIKeyIBBUTPVTYCUAJK-LZRTYROISA-N
MW264.28 g/mol
LogP2.71
Rot. Bonds1

About [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate

[(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate (PubChem CID 102395942) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate.

Molecular Properties

Compound Name[(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate
PubChem CID102395942
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name[(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C=CC2c2c(C#N)ccc(C#N)c21
InChIInChI=1S/C16H12N2O2/c1-9(19)20-14-6-10-4-5-13(10)15-11(7-17)2-3-12(8-18)16(14)15/h2-5,10,13-14H,6H2,1H3/t10-,13?,14-/m0/s1
InChIKeyIBBUTPVTYCUAJK-LZRTYROISA-N
XLogP2.71
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate?
The IUPAC name of [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate (CID 102395942) is [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate.
What is the SMILES notation for [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate?
The canonical SMILES for [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate is CC(=O)O[C@H]1C[C@@H]2C=CC2c2c(C#N)ccc(C#N)c21.
What is the InChIKey of [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate?
The InChIKey is IBBUTPVTYCUAJK-LZRTYROISA-N. The full InChI is InChI=1S/C16H12N2O2/c1-9(19)20-14-6-10-4-5-13(10)15-11(7-17)2-3-12(8-18)16(14)15/h2-5,10,13-14H,6H2,1H3/t10-,13?,14-/m0/s1.
What are the key properties of [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate?
[(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate has a molecular weight of 264.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aR,4S)-5,8-dicyano-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-4-yl] acetate is sourced from PubChem (CID 102395942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).