(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile

C15H10N4O — CID 94037178

IUPAC(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
SMILESCOC12C=C[C@H]3C1[C@H](C=C2)C(C#N)(C#N)C3(C#N)C#N
InChIInChI=1S/C15H10N4O/c1-20-15-4-2-10-12(15)11(3-5-15)14(8-18,9-19)13(10,6-16)7-17/h2-5,10-12H,1H3/t10-,11-,12?,15?/m0/s1
InChIKeyRSCUMOIQLPYBJG-ZLXYNXDPSA-N
MW262.27 g/mol
LogP1.44
Rot. Bonds1

About (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile

(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile (PubChem CID 94037178) has the molecular formula C15H10N4O and a molecular weight of 262.27 g/mol. Its IUPAC name is (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
PubChem CID94037178
Molecular FormulaC15H10N4O
Molecular Weight262.27 g/mol
Exact Mass262.09
IUPAC Name(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
SMILESCOC12C=C[C@H]3C1[C@H](C=C2)C(C#N)(C#N)C3(C#N)C#N
InChIInChI=1S/C15H10N4O/c1-20-15-4-2-10-12(15)11(3-5-15)14(8-18,9-19)13(10,6-16)7-17/h2-5,10-12H,1H3/t10-,11-,12?,15?/m0/s1
InChIKeyRSCUMOIQLPYBJG-ZLXYNXDPSA-N
XLogP1.44
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The IUPAC name of (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile (CID 94037178) is (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The canonical SMILES for (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile is COC12C=C[C@H]3C1[C@H](C=C2)C(C#N)(C#N)C3(C#N)C#N.
What is the InChIKey of (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The InChIKey is RSCUMOIQLPYBJG-ZLXYNXDPSA-N. The full InChI is InChI=1S/C15H10N4O/c1-20-15-4-2-10-12(15)11(3-5-15)14(8-18,9-19)13(10,6-16)7-17/h2-5,10-12H,1H3/t10-,11-,12?,15?/m0/s1.
What are the key properties of (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
(1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-methoxytricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 94037178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).