(1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one

C9H10O — CID 11446357

IUPAC(1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one
SMILESO=C1C=C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C9H10O/c10-9-6-3-7-1-4-8(9)5-2-7/h1,3-4,6-8H,2,5H2/t7-,8+/m0/s1
InChIKeyNADROADAYNFLIJ-JGVFFNPUSA-N
MW134.18 g/mol
LogP1.71
Rot. Bonds

About (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one

(1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 11446357) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID11446357
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name(1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one
SMILESO=C1C=C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C9H10O/c10-9-6-3-7-1-4-8(9)5-2-7/h1,3-4,6-8H,2,5H2/t7-,8+/m0/s1
InChIKeyNADROADAYNFLIJ-JGVFFNPUSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one (CID 11446357) is (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one is O=C1C=C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is NADROADAYNFLIJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H10O/c10-9-6-3-7-1-4-8(9)5-2-7/h1,3-4,6-8H,2,5H2/t7-,8+/m0/s1.
What are the key properties of (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one?
(1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 134.18 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-bicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 11446357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).