(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile

C9H11NO — CID 138551448

IUPAC(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile
SMILESN#CC1CC2CC(C1)[C@@H]1O[C@H]21
InChIInChI=1S/C9H11NO/c10-4-5-1-6-3-7(2-5)9-8(6)11-9/h5-9H,1-3H2/t5?,6?,7?,8-,9+
InChIKeyFABKICLPUHZIIK-RFKBBFAZSA-N
MW149.19 g/mol
LogP1.32
Rot. Bonds

About (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile

(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile (PubChem CID 138551448) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile
PubChem CID138551448
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile
SMILESN#CC1CC2CC(C1)[C@@H]1O[C@H]21
InChIInChI=1S/C9H11NO/c10-4-5-1-6-3-7(2-5)9-8(6)11-9/h5-9H,1-3H2/t5?,6?,7?,8-,9+
InChIKeyFABKICLPUHZIIK-RFKBBFAZSA-N
XLogP1.32
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
The IUPAC name of (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile (CID 138551448) is (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile.
What is the SMILES notation for (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
The canonical SMILES for (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile is N#CC1CC2CC(C1)[C@@H]1O[C@H]21.
What is the InChIKey of (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
The InChIKey is FABKICLPUHZIIK-RFKBBFAZSA-N. The full InChI is InChI=1S/C9H11NO/c10-4-5-1-6-3-7(2-5)9-8(6)11-9/h5-9H,1-3H2/t5?,6?,7?,8-,9+.
What are the key properties of (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile is sourced from PubChem (CID 138551448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).