(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C17H14N4O2 — CID 132557782

IUPAC(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](c3ccccc3)C(C#N)(C#N)[C@@]1(C#N)[C@@H]2C
InChIInChI=1S/C17H14N4O2/c1-11-15(2)22-13(12-6-4-3-5-7-12)16(8-18,9-19)17(11,10-20)14(21)23-15/h3-7,11,13,21H,1-2H3/b21-14-/t11-,13+,15+,17+/m1/s1
InChIKeyJFBSBMMPUOIPEY-QUUVWAJCSA-N
MW306.32 g/mol
LogP2.66
Rot. Bonds1

About (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 132557782) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID132557782
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](c3ccccc3)C(C#N)(C#N)[C@@]1(C#N)[C@@H]2C
InChIInChI=1S/C17H14N4O2/c1-11-15(2)22-13(12-6-4-3-5-7-12)16(8-18,9-19)17(11,10-20)14(21)23-15/h3-7,11,13,21H,1-2H3/b21-14-/t11-,13+,15+,17+/m1/s1
InChIKeyJFBSBMMPUOIPEY-QUUVWAJCSA-N
XLogP2.66
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 132557782) is (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\O[C@]2(C)O[C@@H](c3ccccc3)C(C#N)(C#N)[C@@]1(C#N)[C@@H]2C.
What is the InChIKey of (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is JFBSBMMPUOIPEY-QUUVWAJCSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-15(2)22-13(12-6-4-3-5-7-12)16(8-18,9-19)17(11,10-20)14(21)23-15/h3-7,11,13,21H,1-2H3/b21-14-/t11-,13+,15+,17+/m1/s1.
What are the key properties of (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 306.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 132557782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).