(1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile

C15H12N4O2 — CID 11975866

IUPAC(1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C15H12N4O2/c1-13(2)20-11-9-3-4-10(12(11)21-13)15(7-18,8-19)14(9,5-16)6-17/h3-4,9-12H,1-2H3/t9-,10+,11+,12-
InChIKeyQVYMIPVQMBAXNU-IWDIQUIJSA-N
MW280.29 g/mol
LogP1.39
Rot. Bonds

About (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile

(1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile (PubChem CID 11975866) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile
PubChem CID11975866
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name(1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C15H12N4O2/c1-13(2)20-11-9-3-4-10(12(11)21-13)15(7-18,8-19)14(9,5-16)6-17/h3-4,9-12H,1-2H3/t9-,10+,11+,12-
InChIKeyQVYMIPVQMBAXNU-IWDIQUIJSA-N
XLogP1.39
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile?
The IUPAC name of (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile (CID 11975866) is (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile.
What is the SMILES notation for (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile?
The canonical SMILES for (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile?
The InChIKey is QVYMIPVQMBAXNU-IWDIQUIJSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-13(2)20-11-9-3-4-10(12(11)21-13)15(7-18,8-19)14(9,5-16)6-17/h3-4,9-12H,1-2H3/t9-,10+,11+,12-.
What are the key properties of (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile?
(1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,8,9,9-tetracarbonitrile is sourced from PubChem (CID 11975866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).