2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile

C8Br2N2O2 — CID 160836540

IUPAC2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
SMILES[C-]#[N+]C1=C(Br)C(=O)C(C#N)=C(Br)C1=O
InChIInChI=1S/C8Br2N2O2/c1-12-6-5(10)7(13)3(2-11)4(9)8(6)14
InChIKeyAGJWRWQGGIOVAJ-UHFFFAOYSA-N
MW315.91 g/mol
LogP1.84
Rot. Bonds

About 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile

2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 160836540) has the molecular formula C8Br2N2O2 and a molecular weight of 315.91 g/mol. Its IUPAC name is 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
PubChem CID160836540
Molecular FormulaC8Br2N2O2
Molecular Weight315.91 g/mol
Exact Mass313.83
IUPAC Name2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
SMILES[C-]#[N+]C1=C(Br)C(=O)C(C#N)=C(Br)C1=O
InChIInChI=1S/C8Br2N2O2/c1-12-6-5(10)7(13)3(2-11)4(9)8(6)14
InChIKeyAGJWRWQGGIOVAJ-UHFFFAOYSA-N
XLogP1.84
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.91
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile 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 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile (CID 160836540) is 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile is [C-]#[N+]C1=C(Br)C(=O)C(C#N)=C(Br)C1=O.
What is the InChIKey of 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is AGJWRWQGGIOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Br2N2O2/c1-12-6-5(10)7(13)3(2-11)4(9)8(6)14.
What are the key properties of 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 315.91 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 160836540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).