(2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole

C6H9N3 — CID 59864831

IUPAC(2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole
SMILES[C-]#[N+]C1=CN(C)[C@@H](C)N1
InChIInChI=1S/C6H9N3/c1-5-8-6(7-2)4-9(5)3/h4-5,8H,1,3H3/t5-/m0/s1
InChIKeyQQQAMZQPSJHTTH-YFKPBYRVSA-N
MW123.16 g/mol
LogP0.59
Rot. Bonds

About (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole

(2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole (PubChem CID 59864831) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole.

Molecular Properties

Compound Name(2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole
PubChem CID59864831
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name(2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole
SMILES[C-]#[N+]C1=CN(C)[C@@H](C)N1
InChIInChI=1S/C6H9N3/c1-5-8-6(7-2)4-9(5)3/h4-5,8H,1,3H3/t5-/m0/s1
InChIKeyQQQAMZQPSJHTTH-YFKPBYRVSA-N
XLogP0.59
TPSA19.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
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 (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole?
The IUPAC name of (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole (CID 59864831) is (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole.
What is the SMILES notation for (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole?
The canonical SMILES for (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole is [C-]#[N+]C1=CN(C)[C@@H](C)N1.
What is the InChIKey of (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole?
The InChIKey is QQQAMZQPSJHTTH-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3/c1-5-8-6(7-2)4-9(5)3/h4-5,8H,1,3H3/t5-/m0/s1.
What are the key properties of (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole?
(2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole has a molecular weight of 123.16 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-isocyano-2,3-dimethyl-1,2-dihydroimidazole is sourced from PubChem (CID 59864831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).