diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate

C23H24N4O4 — CID 11546264

IUPACdiethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CCC2(C)C1=CCC(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C23H24N4O4/c1-5-30-18(28)22(19(29)31-6-2)10-9-20(4)17(16(3)11-22)7-8-21(12-24,13-25)23(20,14-26)15-27/h7H,3,5-6,8-11H2,1-2,4H3
InChIKeyZOCTUDBGJFRRDV-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.24
Rot. Bonds4

About diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate

diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate (PubChem CID 11546264) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate
PubChem CID11546264
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Namediethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CCC2(C)C1=CCC(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C23H24N4O4/c1-5-30-18(28)22(19(29)31-6-2)10-9-20(4)17(16(3)11-22)7-8-21(12-24,13-25)23(20,14-26)15-27/h7H,3,5-6,8-11H2,1-2,4H3
InChIKeyZOCTUDBGJFRRDV-UHFFFAOYSA-N
XLogP3.24
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate?
The IUPAC name of diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate (CID 11546264) is diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate.
What is the SMILES notation for diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate?
The canonical SMILES for diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CCC2(C)C1=CCC(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate?
The InChIKey is ZOCTUDBGJFRRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-5-30-18(28)22(19(29)31-6-2)10-9-20(4)17(16(3)11-22)7-8-21(12-24,13-25)23(20,14-26)15-27/h7H,3,5-6,8-11H2,1-2,4H3.
What are the key properties of diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate?
diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,2,2-tetracyano-9a-methyl-5-methylidene-3,6,8,9-tetrahydrobenzo[7]annulene-7,7-dicarboxylate is sourced from PubChem (CID 11546264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).