2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole

C10H3BrN8 — CID 159942895

IUPAC2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole
SMILES[C-]#[N+]c1nc(Br)[nH]c1[N+]#[C-].[C-]#[N+]c1nc[nH]c1[N+]#[C-]
InChIInChI=1S/C5HBrN4.C5H2N4/c1-7-3-4(8-2)10-5(6)9-3;1-6-4-5(7-2)9-3-8-4/h(H,9,10);3H,(H,8,9)
InChIKeyOBCPAFXIWCAQCF-UHFFFAOYSA-N
MW315.09 g/mol
LogP3.79
Rot. Bonds

About 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole

2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole (PubChem CID 159942895) has the molecular formula C10H3BrN8 and a molecular weight of 315.09 g/mol. Its IUPAC name is 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole.

Molecular Properties

Compound Name2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole
PubChem CID159942895
Molecular FormulaC10H3BrN8
Molecular Weight315.09 g/mol
Exact Mass313.97
IUPAC Name2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole
SMILES[C-]#[N+]c1nc(Br)[nH]c1[N+]#[C-].[C-]#[N+]c1nc[nH]c1[N+]#[C-]
InChIInChI=1S/C5HBrN4.C5H2N4/c1-7-3-4(8-2)10-5(6)9-3;1-6-4-5(7-2)9-3-8-4/h(H,9,10);3H,(H,8,9)
InChIKeyOBCPAFXIWCAQCF-UHFFFAOYSA-N
XLogP3.79
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole?
The IUPAC name of 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole (CID 159942895) is 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole.
What is the SMILES notation for 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole?
The canonical SMILES for 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole is [C-]#[N+]c1nc(Br)[nH]c1[N+]#[C-].[C-]#[N+]c1nc[nH]c1[N+]#[C-].
What is the InChIKey of 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole?
The InChIKey is OBCPAFXIWCAQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrN4.C5H2N4/c1-7-3-4(8-2)10-5(6)9-3;1-6-4-5(7-2)9-3-8-4/h(H,9,10);3H,(H,8,9).
What are the key properties of 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole?
2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole has a molecular weight of 315.09 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-diisocyano-1H-imidazole;4,5-diisocyano-1H-imidazole is sourced from PubChem (CID 159942895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).