2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile

C20H20N4 — CID 162299211

IUPAC2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C(\C#N)[N+]#[C-])C2CC(C)CC2C2CC(C)CC12
InChIInChI=1S/C20H20N4/c1-11-5-13-14-6-12(2)8-16(14)20(18(10-22)24-4)19(15(13)7-11)17(9-21)23-3/h11-16H,5-8H2,1-2H3/b19-17+,20-18?
InChIKeyJAJOIEGGFAMUNI-KWNZBJHBSA-N
MW316.41 g/mol
LogP4.72
Rot. Bonds

About 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile

2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 162299211) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile
PubChem CID162299211
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C(\C#N)[N+]#[C-])C2CC(C)CC2C2CC(C)CC12
InChIInChI=1S/C20H20N4/c1-11-5-13-14-6-12(2)8-16(14)20(18(10-22)24-4)19(15(13)7-11)17(9-21)23-3/h11-16H,5-8H2,1-2H3/b19-17+,20-18?
InChIKeyJAJOIEGGFAMUNI-KWNZBJHBSA-N
XLogP4.72
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile (CID 162299211) is 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1/C(=C(\C#N)[N+]#[C-])C2CC(C)CC2C2CC(C)CC12.
What is the InChIKey of 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is JAJOIEGGFAMUNI-KWNZBJHBSA-N. The full InChI is InChI=1S/C20H20N4/c1-11-5-13-14-6-12(2)8-16(14)20(18(10-22)24-4)19(15(13)7-11)17(9-21)23-3/h11-16H,5-8H2,1-2H3/b19-17+,20-18?.
What are the key properties of 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile?
2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 316.41 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 162299211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).