1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile

C13H17NO2 — CID 129159414

IUPAC1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile
SMILESCCC1OC(=O)C2(C#N)CC(C)CC=CC12
InChIInChI=1S/C13H17NO2/c1-3-11-10-6-4-5-9(2)7-13(10,8-14)12(15)16-11/h4,6,9-11H,3,5,7H2,1-2H3
InChIKeyBTBBZFOSEWQLHB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.43
Rot. Bonds1

About 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile

1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile (PubChem CID 129159414) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile
PubChem CID129159414
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile
SMILESCCC1OC(=O)C2(C#N)CC(C)CC=CC12
InChIInChI=1S/C13H17NO2/c1-3-11-10-6-4-5-9(2)7-13(10,8-14)12(15)16-11/h4,6,9-11H,3,5,7H2,1-2H3
InChIKeyBTBBZFOSEWQLHB-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile?
The IUPAC name of 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile (CID 129159414) is 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile.
What is the SMILES notation for 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile?
The canonical SMILES for 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile is CCC1OC(=O)C2(C#N)CC(C)CC=CC12.
What is the InChIKey of 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile?
The InChIKey is BTBBZFOSEWQLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-11-10-6-4-5-9(2)7-13(10,8-14)12(15)16-11/h4,6,9-11H,3,5,7H2,1-2H3.
What are the key properties of 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile?
1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-3-oxo-4,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-3a-carbonitrile is sourced from PubChem (CID 129159414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).