(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C13H5BrN4 — CID 59650221

IUPAC(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(C)/c(=C(\C#N)[N+]#[C-])cc1Br
InChIInChI=1S/C13H5BrN4/c1-8-4-10(13(7-16)18-3)11(14)5-9(8)12(6-15)17-2/h4-5H,1H3/b12-9+,13-10-
InChIKeyXBKNTPCYGGTJDF-FMYPVGJQSA-N
MW297.12 g/mol
LogP1.86
Rot. Bonds

About (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59650221) has the molecular formula C13H5BrN4 and a molecular weight of 297.12 g/mol. Its IUPAC name is (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID59650221
Molecular FormulaC13H5BrN4
Molecular Weight297.12 g/mol
Exact Mass295.97
IUPAC Name(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(C)/c(=C(\C#N)[N+]#[C-])cc1Br
InChIInChI=1S/C13H5BrN4/c1-8-4-10(13(7-16)18-3)11(14)5-9(8)12(6-15)17-2/h4-5H,1H3/b12-9+,13-10-
InChIKeyXBKNTPCYGGTJDF-FMYPVGJQSA-N
XLogP1.86
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-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 (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 59650221) is (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc(C)/c(=C(\C#N)[N+]#[C-])cc1Br.
What is the InChIKey of (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is XBKNTPCYGGTJDF-FMYPVGJQSA-N. The full InChI is InChI=1S/C13H5BrN4/c1-8-4-10(13(7-16)18-3)11(14)5-9(8)12(6-15)17-2/h4-5H,1H3/b12-9+,13-10-.
What are the key properties of (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 297.12 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59650221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).