(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole

C14H17N3 — CID 153430387

IUPAC(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole
SMILES[C-]#[N+]C1=CN(C)[C@H](C)N1c1ccc(C)cc1C
InChIInChI=1S/C14H17N3/c1-10-6-7-13(11(2)8-10)17-12(3)16(5)9-14(17)15-4/h6-9,12H,1-3,5H3/t12-/m0/s1
InChIKeyHHLQRQGBXDBTLN-LBPRGKRZSA-N
MW227.31 g/mol
LogP3.12
Rot. Bonds1

About (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole

(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole (PubChem CID 153430387) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole.

Molecular Properties

Compound Name(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole
PubChem CID153430387
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole
SMILES[C-]#[N+]C1=CN(C)[C@H](C)N1c1ccc(C)cc1C
InChIInChI=1S/C14H17N3/c1-10-6-7-13(11(2)8-10)17-12(3)16(5)9-14(17)15-4/h6-9,12H,1-3,5H3/t12-/m0/s1
InChIKeyHHLQRQGBXDBTLN-LBPRGKRZSA-N
XLogP3.12
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.12
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 (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole?
The IUPAC name of (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole (CID 153430387) is (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole.
What is the SMILES notation for (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole?
The canonical SMILES for (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole is [C-]#[N+]C1=CN(C)[C@H](C)N1c1ccc(C)cc1C.
What is the InChIKey of (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole?
The InChIKey is HHLQRQGBXDBTLN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-6-7-13(11(2)8-10)17-12(3)16(5)9-14(17)15-4/h6-9,12H,1-3,5H3/t12-/m0/s1.
What are the key properties of (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole?
(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole has a molecular weight of 227.31 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole is sourced from PubChem (CID 153430387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).