4,5-diisocyano-2-methyl-1H-imidazole

C6H4N4 — CID 20704898

IUPAC4,5-diisocyano-2-methyl-1H-imidazole
SMILES[C-]#[N+]c1nc(C)[nH]c1[N+]#[C-]
InChIInChI=1S/C6H4N4/c1-4-9-5(7-2)6(8-3)10-4/h1H3,(H,9,10)
InChIKeyPCBNSZKQBGDNCP-UHFFFAOYSA-N
MW132.13 g/mol
LogP1.82
Rot. Bonds

About 4,5-diisocyano-2-methyl-1H-imidazole

4,5-diisocyano-2-methyl-1H-imidazole (PubChem CID 20704898) has the molecular formula C6H4N4 and a molecular weight of 132.13 g/mol. Its IUPAC name is 4,5-diisocyano-2-methyl-1H-imidazole.

Molecular Properties

Compound Name4,5-diisocyano-2-methyl-1H-imidazole
PubChem CID20704898
Molecular FormulaC6H4N4
Molecular Weight132.13 g/mol
Exact Mass132.04
IUPAC Name4,5-diisocyano-2-methyl-1H-imidazole
SMILES[C-]#[N+]c1nc(C)[nH]c1[N+]#[C-]
InChIInChI=1S/C6H4N4/c1-4-9-5(7-2)6(8-3)10-4/h1H3,(H,9,10)
InChIKeyPCBNSZKQBGDNCP-UHFFFAOYSA-N
XLogP1.82
TPSA37.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,5-diisocyano-2-methyl-1H-imidazole?
The IUPAC name of 4,5-diisocyano-2-methyl-1H-imidazole (CID 20704898) is 4,5-diisocyano-2-methyl-1H-imidazole.
What is the SMILES notation for 4,5-diisocyano-2-methyl-1H-imidazole?
The canonical SMILES for 4,5-diisocyano-2-methyl-1H-imidazole is [C-]#[N+]c1nc(C)[nH]c1[N+]#[C-].
What is the InChIKey of 4,5-diisocyano-2-methyl-1H-imidazole?
The InChIKey is PCBNSZKQBGDNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4/c1-4-9-5(7-2)6(8-3)10-4/h1H3,(H,9,10).
What are the key properties of 4,5-diisocyano-2-methyl-1H-imidazole?
4,5-diisocyano-2-methyl-1H-imidazole has a molecular weight of 132.13 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diisocyano-2-methyl-1H-imidazole is sourced from PubChem (CID 20704898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).