methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate

C15H11N5O2 — CID 90481962

IUPACmethyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
SMILESCOC(=O)N1C=CC2C(C)=CC1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C15H11N5O2/c1-10-5-12-15(8-18,9-19)14(6-16,7-17)11(10)3-4-20(12)13(21)22-2/h3-5,11-12H,1-2H3
InChIKeyNNRLQSHJFYVKPQ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.59
Rot. Bonds

About methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate

methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate (PubChem CID 90481962) has the molecular formula C15H11N5O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
PubChem CID90481962
Molecular FormulaC15H11N5O2
Molecular Weight293.29 g/mol
Exact Mass293.09
IUPAC Namemethyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
SMILESCOC(=O)N1C=CC2C(C)=CC1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C15H11N5O2/c1-10-5-12-15(8-18,9-19)14(6-16,7-17)11(10)3-4-20(12)13(21)22-2/h3-5,11-12H,1-2H3
InChIKeyNNRLQSHJFYVKPQ-UHFFFAOYSA-N
XLogP1.59
TPSA124.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.59
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'}

Analyze methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate?
The IUPAC name of methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate (CID 90481962) is methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate.
What is the SMILES notation for methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate?
The canonical SMILES for methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate is COC(=O)N1C=CC2C(C)=CC1C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate?
The InChIKey is NNRLQSHJFYVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2/c1-10-5-12-15(8-18,9-19)14(6-16,7-17)11(10)3-4-20(12)13(21)22-2/h3-5,11-12H,1-2H3.
What are the key properties of methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate?
methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,8,9,9-tetracyano-6-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate is sourced from PubChem (CID 90481962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).