(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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Related Compounds

3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile
CID 126668522
(1R,2R,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane
CID 98043746
3-oxatricyclo[3.3.1.02,4]nonane
CID 87443945
7-methoxy-3-oxatricyclo[3.3.1.02,4]nonane
CID 154978917
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
3-cyanocyclobutane-1-carboxamide
CID 168932010
(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile
CID 166669806
[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine
CID 15190122
7-azabicyclo[4.2.0]octane-3-carbonitrile
CID 66606965
(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile
CID 124836440
3-cyclopropyl-5-methylidenecyclohexane-1-carbonitrile
CID 91503336
oxepane-4-carbonitrile
CID 65076839

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).