methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate

C16H10N4O2 — CID 124919456

IUPACmethyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H]3[C@@H](C=C[C@@H]13)C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C16H10N4O2/c1-22-14(21)10-4-12-13-9(10)2-3-11(13)15(5-17,6-18)16(12,7-19)8-20/h2-4,9,11-13H,1H3/t9-,11+,12+,13+/m0/s1
InChIKeyBHUXPMIGPXBCNJ-WKSBVSIWSA-N
MW290.28 g/mol
LogP1.21
Rot. Bonds1

About methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate

methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate (PubChem CID 124919456) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
PubChem CID124919456
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Namemethyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H]3[C@@H](C=C[C@@H]13)C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C16H10N4O2/c1-22-14(21)10-4-12-13-9(10)2-3-11(13)15(5-17,6-18)16(12,7-19)8-20/h2-4,9,11-13H,1H3/t9-,11+,12+,13+/m0/s1
InChIKeyBHUXPMIGPXBCNJ-WKSBVSIWSA-N
XLogP1.21
TPSA121.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.21
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 methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
The IUPAC name of methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate (CID 124919456) is methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate is COC(=O)C1=C[C@@H]2[C@H]3[C@@H](C=C[C@@H]13)C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
The InChIKey is BHUXPMIGPXBCNJ-WKSBVSIWSA-N. The full InChI is InChI=1S/C16H10N4O2/c1-22-14(21)10-4-12-13-9(10)2-3-11(13)15(5-17,6-18)16(12,7-19)8-20/h2-4,9,11-13H,1H3/t9-,11+,12+,13+/m0/s1.
What are the key properties of methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate is sourced from PubChem (CID 124919456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).