1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole

C13H19N3 — CID 172535034

IUPAC1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole
SMILES[C-]#[N+]C1CCC(n2cnc(C(C)C)c2)CC1
InChIInChI=1S/C13H19N3/c1-10(2)13-8-16(9-15-13)12-6-4-11(14-3)5-7-12/h8-12H,4-7H2,1-2H3
InChIKeyCAHGBCZMVXWSLO-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.41
Rot. Bonds2

About 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole

1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole (PubChem CID 172535034) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole.

Molecular Properties

Compound Name1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole
PubChem CID172535034
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole
SMILES[C-]#[N+]C1CCC(n2cnc(C(C)C)c2)CC1
InChIInChI=1S/C13H19N3/c1-10(2)13-8-16(9-15-13)12-6-4-11(14-3)5-7-12/h8-12H,4-7H2,1-2H3
InChIKeyCAHGBCZMVXWSLO-UHFFFAOYSA-N
XLogP3.41
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole?
The IUPAC name of 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole (CID 172535034) is 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole.
What is the SMILES notation for 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole?
The canonical SMILES for 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole is [C-]#[N+]C1CCC(n2cnc(C(C)C)c2)CC1.
What is the InChIKey of 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole?
The InChIKey is CAHGBCZMVXWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(2)13-8-16(9-15-13)12-6-4-11(14-3)5-7-12/h8-12H,4-7H2,1-2H3.
What are the key properties of 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole?
1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole has a molecular weight of 217.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanocyclohexyl)-4-propan-2-ylimidazole is sourced from PubChem (CID 172535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).