5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole

C13H13N3 — CID 123719674

IUPAC5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole
SMILES[C-]#[N+]C(C)c1cnc(-c2ccccc2)n1C
InChIInChI=1S/C13H13N3/c1-10(14-2)12-9-15-13(16(12)3)11-7-5-4-6-8-11/h4-10H,1,3H3
InChIKeyPEPUEFXNVQWPGT-UHFFFAOYSA-N
MW211.27 g/mol
LogP3.07
Rot. Bonds2

About 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole

5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole (PubChem CID 123719674) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole.

Molecular Properties

Compound Name5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole
PubChem CID123719674
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole
SMILES[C-]#[N+]C(C)c1cnc(-c2ccccc2)n1C
InChIInChI=1S/C13H13N3/c1-10(14-2)12-9-15-13(16(12)3)11-7-5-4-6-8-11/h4-10H,1,3H3
InChIKeyPEPUEFXNVQWPGT-UHFFFAOYSA-N
XLogP3.07
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 53.07
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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Related Compounds

1-methyl-5-phenyl-2-propan-2-ylimidazole
CID 83381613
2-phenyl-1-propan-2-ylimidazole
CID 12997870
1-(3-methoxy-4-propan-2-ylphenyl)-2-phenylimidazole
CID 156877703
2-(4-isocyanophenyl)-1-methyl-5-(trifluoromethyl)imidazole
CID 140787690
1-methyl-2,5-bis(4-methylphenyl)imidazole
CID 138756997
1-[2,6-di(propan-2-yl)-4-triphenylen-2-ylphenyl]-2-phenylimidazole
CID 140866253
2-(1-methyl-5-phenylimidazol-2-yl)pyridine
CID 53243377
3-phenyl-7-propan-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 167225284
5-[2-[3-[2-(3-methyl-2-phenylimidazol-4-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
CID 153458691
2-phenyl-1-[3-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175702
1-benzyl-5-methyl-2-phenylimidazole
CID 10467205
N-[1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-3-methyl-2-phenylimidazole-4-carboxamide
CID 171631253

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole?
The IUPAC name of 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole (CID 123719674) is 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole.
What is the SMILES notation for 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole?
The canonical SMILES for 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole is [C-]#[N+]C(C)c1cnc(-c2ccccc2)n1C.
What is the InChIKey of 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole?
The InChIKey is PEPUEFXNVQWPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10(14-2)12-9-15-13(16(12)3)11-7-5-4-6-8-11/h4-10H,1,3H3.
What are the key properties of 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole?
5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole has a molecular weight of 211.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanoethyl)-1-methyl-2-phenylimidazole is sourced from PubChem (CID 123719674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).