2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile

C12H13NO2 — CID 125034811

IUPAC2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile
SMILESN#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@H]2O[C@H]2[C@H]4[C@@H]13
InChIInChI=1S/C12H13NO2/c13-2-1-4-5-3-6-7(4)9-10(14-6)8(5)11-12(9)15-11/h4-12H,1,3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1
InChIKeyLSMCEKVFBLMZBG-PFTXCFOBSA-N
MW203.24 g/mol
LogP0.95
Rot. Bonds1

About 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile

2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile (PubChem CID 125034811) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile
PubChem CID125034811
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile
SMILESN#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@H]2O[C@H]2[C@H]4[C@@H]13
InChIInChI=1S/C12H13NO2/c13-2-1-4-5-3-6-7(4)9-10(14-6)8(5)11-12(9)15-11/h4-12H,1,3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1
InChIKeyLSMCEKVFBLMZBG-PFTXCFOBSA-N
XLogP0.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile?
The IUPAC name of 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile (CID 125034811) is 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile?
The canonical SMILES for 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile is N#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@H]2O[C@H]2[C@H]4[C@@H]13.
What is the InChIKey of 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile?
The InChIKey is LSMCEKVFBLMZBG-PFTXCFOBSA-N. The full InChI is InChI=1S/C12H13NO2/c13-2-1-4-5-3-6-7(4)9-10(14-6)8(5)11-12(9)15-11/h4-12H,1,3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1.
What are the key properties of 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile?
2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile has a molecular weight of 203.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S,5S,6R,7R,8R,10R,12S)-3,11-dioxapentacyclo[6.4.0.02,4.05,12.06,10]dodecan-7-yl]acetonitrile is sourced from PubChem (CID 125034811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).