(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile

C13H8N4 — CID 155625770

IUPAC(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/CC/C(=C(\C#N)[N+]#[C-])C1=CC
InChIInChI=1S/C13H8N4/c1-4-9-10(12(7-14)16-2)5-6-11(9)13(8-15)17-3/h4H,5-6H2,1H3/b12-10-,13-11-
InChIKeyMDDCVFRMHWDTSI-MIMPSMLTSA-N
MW220.23 g/mol
LogP3.12
Rot. Bonds

About (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile

(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile (PubChem CID 155625770) has the molecular formula C13H8N4 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
PubChem CID155625770
Molecular FormulaC13H8N4
Molecular Weight220.23 g/mol
Exact Mass220.07
IUPAC Name(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/CC/C(=C(\C#N)[N+]#[C-])C1=CC
InChIInChI=1S/C13H8N4/c1-4-9-10(12(7-14)16-2)5-6-11(9)13(8-15)17-3/h4H,5-6H2,1H3/b12-10-,13-11-
InChIKeyMDDCVFRMHWDTSI-MIMPSMLTSA-N
XLogP3.12
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.12
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 (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile (CID 155625770) is (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/CC/C(=C(\C#N)[N+]#[C-])C1=CC.
What is the InChIKey of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile?
The InChIKey is MDDCVFRMHWDTSI-MIMPSMLTSA-N. The full InChI is InChI=1S/C13H8N4/c1-4-9-10(12(7-14)16-2)5-6-11(9)13(8-15)17-3/h4H,5-6H2,1H3/b12-10-,13-11-.
What are the key properties of (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile has a molecular weight of 220.23 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155625770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).