5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid

C14H18N2O2 — CID 155150082

IUPAC5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
SMILESCc1cccc([C@H](C)c2cnc[nH]2)c1C.O=CO
InChIInChI=1S/C13H16N2.CH2O2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;2-1-3/h4-8,11H,1-3H3,(H,14,15);1H,(H,2,3)/t11-;/m0./s1
InChIKeyBJXKRQQTDLZAEQ-MERQFXBCSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds2

About 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid

5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid (PubChem CID 155150082) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid.

Molecular Properties

Compound Name5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
PubChem CID155150082
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
SMILESCc1cccc([C@H](C)c2cnc[nH]2)c1C.O=CO
InChIInChI=1S/C13H16N2.CH2O2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;2-1-3/h4-8,11H,1-3H3,(H,14,15);1H,(H,2,3)/t11-;/m0./s1
InChIKeyBJXKRQQTDLZAEQ-MERQFXBCSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid?
The IUPAC name of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid (CID 155150082) is 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid.
What is the SMILES notation for 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid?
The canonical SMILES for 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid is Cc1cccc([C@H](C)c2cnc[nH]2)c1C.O=CO.
What is the InChIKey of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid?
The InChIKey is BJXKRQQTDLZAEQ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16N2.CH2O2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;2-1-3/h4-8,11H,1-3H3,(H,14,15);1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid?
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid has a molecular weight of 246.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid is sourced from PubChem (CID 155150082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).