N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine

C9H12N4 — CID 59977966

IUPACN-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine
SMILES[C-]#[N+]c1[nH]c(C(C)CC)nc1N=C
InChIInChI=1S/C9H12N4/c1-5-6(2)7-12-8(10-3)9(11-4)13-7/h6H,3,5H2,1-2H3,(H,12,13)
InChIKeyFIVJOANXXNEDRK-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.81
Rot. Bonds3

About N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine

N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine (PubChem CID 59977966) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine.

Molecular Properties

Compound NameN-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine
PubChem CID59977966
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine
SMILES[C-]#[N+]c1[nH]c(C(C)CC)nc1N=C
InChIInChI=1S/C9H12N4/c1-5-6(2)7-12-8(10-3)9(11-4)13-7/h6H,3,5H2,1-2H3,(H,12,13)
InChIKeyFIVJOANXXNEDRK-UHFFFAOYSA-N
XLogP2.81
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine?
The IUPAC name of N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine (CID 59977966) is N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine.
What is the SMILES notation for N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine?
The canonical SMILES for N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine is [C-]#[N+]c1[nH]c(C(C)CC)nc1N=C.
What is the InChIKey of N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine?
The InChIKey is FIVJOANXXNEDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-5-6(2)7-12-8(10-3)9(11-4)13-7/h6H,3,5H2,1-2H3,(H,12,13).
What are the key properties of N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine?
N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine has a molecular weight of 176.22 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-yl-5-isocyano-1H-imidazol-4-yl)methanimine is sourced from PubChem (CID 59977966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).