2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile

C18H17N3O — CID 3987738

IUPAC2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile
SMILESCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C(C#N)C#N
InChIInChI=1S/C18H17N3O/c1-10-5-13-11(2)7-18(3,4)21-16(13)14(6-10)15(17(21)22)12(8-19)9-20/h5-6,11H,7H2,1-4H3
InChIKeyUNTXAUIZMPXMMI-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.43
Rot. Bonds

About 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile

2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile (PubChem CID 3987738) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile
PubChem CID3987738
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile
SMILESCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C(C#N)C#N
InChIInChI=1S/C18H17N3O/c1-10-5-13-11(2)7-18(3,4)21-16(13)14(6-10)15(17(21)22)12(8-19)9-20/h5-6,11H,7H2,1-4H3
InChIKeyUNTXAUIZMPXMMI-UHFFFAOYSA-N
XLogP3.43
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile?
The IUPAC name of 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile (CID 3987738) is 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile is Cc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=C(C#N)C#N.
What is the InChIKey of 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile?
The InChIKey is UNTXAUIZMPXMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-10-5-13-11(2)7-18(3,4)21-16(13)14(6-10)15(17(21)22)12(8-19)9-20/h5-6,11H,7H2,1-4H3.
What are the key properties of 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile?
2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile has a molecular weight of 291.35 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9,11,11-tetramethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)propanedinitrile is sourced from PubChem (CID 3987738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).