2-butan-2-yl-4,5-diisocyano-1H-imidazole

C9H10N4 — CID 22899304

IUPAC2-butan-2-yl-4,5-diisocyano-1H-imidazole
SMILES[C-]#[N+]c1nc(C(C)CC)[nH]c1[N+]#[C-]
InChIInChI=1S/C9H10N4/c1-5-6(2)7-12-8(10-3)9(11-4)13-7/h6H,5H2,1-2H3,(H,12,13)
InChIKeyANKHJRUHSJZRPN-UHFFFAOYSA-N
MW174.21 g/mol
LogP3.02
Rot. Bonds2

About 2-butan-2-yl-4,5-diisocyano-1H-imidazole

2-butan-2-yl-4,5-diisocyano-1H-imidazole (PubChem CID 22899304) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 2-butan-2-yl-4,5-diisocyano-1H-imidazole.

Molecular Properties

Compound Name2-butan-2-yl-4,5-diisocyano-1H-imidazole
PubChem CID22899304
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name2-butan-2-yl-4,5-diisocyano-1H-imidazole
SMILES[C-]#[N+]c1nc(C(C)CC)[nH]c1[N+]#[C-]
InChIInChI=1S/C9H10N4/c1-5-6(2)7-12-8(10-3)9(11-4)13-7/h6H,5H2,1-2H3,(H,12,13)
InChIKeyANKHJRUHSJZRPN-UHFFFAOYSA-N
XLogP3.02
TPSA37.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-4,5-diisocyano-1H-imidazole 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-butan-2-yl-4,5-diisocyano-1H-imidazole?
The IUPAC name of 2-butan-2-yl-4,5-diisocyano-1H-imidazole (CID 22899304) is 2-butan-2-yl-4,5-diisocyano-1H-imidazole.
What is the SMILES notation for 2-butan-2-yl-4,5-diisocyano-1H-imidazole?
The canonical SMILES for 2-butan-2-yl-4,5-diisocyano-1H-imidazole is [C-]#[N+]c1nc(C(C)CC)[nH]c1[N+]#[C-].
What is the InChIKey of 2-butan-2-yl-4,5-diisocyano-1H-imidazole?
The InChIKey is ANKHJRUHSJZRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-5-6(2)7-12-8(10-3)9(11-4)13-7/h6H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-butan-2-yl-4,5-diisocyano-1H-imidazole?
2-butan-2-yl-4,5-diisocyano-1H-imidazole has a molecular weight of 174.21 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,5-diisocyano-1H-imidazole is sourced from PubChem (CID 22899304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).