(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide

C10H12N2O — CID 101166604

IUPAC(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESN#C[C@@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H12N2O/c11-5-8-6-1-3-7(4-2-6)9(8)10(12)13/h1,3,6-9H,2,4H2,(H2,12,13)/t6-,7+,8-,9-/m0/s1
InChIKeyVVEKTRJTTVNJDP-KZVJFYERSA-N
MW176.22 g/mol
LogP0.82
Rot. Bonds1

About (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide

(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide (PubChem CID 101166604) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide
PubChem CID101166604
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESN#C[C@@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H12N2O/c11-5-8-6-1-3-7(4-2-6)9(8)10(12)13/h1,3,6-9H,2,4H2,(H2,12,13)/t6-,7+,8-,9-/m0/s1
InChIKeyVVEKTRJTTVNJDP-KZVJFYERSA-N
XLogP0.82
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide (CID 101166604) is (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide is N#C[C@@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide?
The InChIKey is VVEKTRJTTVNJDP-KZVJFYERSA-N. The full InChI is InChI=1S/C10H12N2O/c11-5-8-6-1-3-7(4-2-6)9(8)10(12)13/h1,3,6-9H,2,4H2,(H2,12,13)/t6-,7+,8-,9-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide?
(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide has a molecular weight of 176.22 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide is sourced from PubChem (CID 101166604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).