(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile

C12H14N2O2 — CID 166840632

IUPAC(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile
SMILESN#CC1C[C@@H]2CCC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C12H14N2O2/c13-5-7-4-6-2-1-3-8(7)10-9(6)11(15)14-12(10)16/h6-10H,1-4H2,(H,14,15,16)/t6-,7?,8-,9-,10+/m0/s1
InChIKeyBSANISZYIRLXLU-BOJOCVAMSA-N
MW218.26 g/mol
LogP0.83
Rot. Bonds

About (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile

(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile (PubChem CID 166840632) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile.

Molecular Properties

Compound Name(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile
PubChem CID166840632
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile
SMILESN#CC1C[C@@H]2CCC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C12H14N2O2/c13-5-7-4-6-2-1-3-8(7)10-9(6)11(15)14-12(10)16/h6-10H,1-4H2,(H,14,15,16)/t6-,7?,8-,9-,10+/m0/s1
InChIKeyBSANISZYIRLXLU-BOJOCVAMSA-N
XLogP0.83
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile?
The IUPAC name of (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile (CID 166840632) is (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile.
What is the SMILES notation for (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile?
The canonical SMILES for (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile is N#CC1C[C@@H]2CCC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]21.
What is the InChIKey of (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile?
The InChIKey is BSANISZYIRLXLU-BOJOCVAMSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-5-7-4-6-2-1-3-8(7)10-9(6)11(15)14-12(10)16/h6-10H,1-4H2,(H,14,15,16)/t6-,7?,8-,9-,10+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile?
(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile is sourced from PubChem (CID 166840632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).