(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile

C18H12N4 — CID 88853101

IUPAC(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)[N+]#[C-])c2c1C1CCC2CC1
InChIInChI=1S/C18H12N4/c1-21-15(9-19)13-7-8-14(16(10-20)22-2)18-12-5-3-11(4-6-12)17(13)18/h7-8,11-12H,3-6H2/b15-13+,16-14+
InChIKeyYVGILYMJWSEVKC-WXUKJITCSA-N
MW284.32 g/mol
LogP2.54
Rot. Bonds

About (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile

(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile (PubChem CID 88853101) has the molecular formula C18H12N4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
PubChem CID88853101
Molecular FormulaC18H12N4
Molecular Weight284.32 g/mol
Exact Mass284.11
IUPAC Name(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)[N+]#[C-])c2c1C1CCC2CC1
InChIInChI=1S/C18H12N4/c1-21-15(9-19)13-7-8-14(16(10-20)22-2)18-12-5-3-11(4-6-12)17(13)18/h7-8,11-12H,3-6H2/b15-13+,16-14+
InChIKeyYVGILYMJWSEVKC-WXUKJITCSA-N
XLogP2.54
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile (CID 88853101) is (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)[N+]#[C-])c2c1C1CCC2CC1.
What is the InChIKey of (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile?
The InChIKey is YVGILYMJWSEVKC-WXUKJITCSA-N. The full InChI is InChI=1S/C18H12N4/c1-21-15(9-19)13-7-8-14(16(10-20)22-2)18-12-5-3-11(4-6-12)17(13)18/h7-8,11-12H,3-6H2/b15-13+,16-14+.
What are the key properties of (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile?
(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 88853101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).