1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde

C12H15N3O — CID 57197239

IUPAC1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CCc1ncc[nH]1
InChIInChI=1S/C12H15N3O/c1-9-7-11(8-16)10(2)15(9)6-3-12-13-4-5-14-12/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)
InChIKeyIMCIPDBWNWPSJU-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 57197239) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID57197239
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CCc1ncc[nH]1
InChIInChI=1S/C12H15N3O/c1-9-7-11(8-16)10(2)15(9)6-3-12-13-4-5-14-12/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)
InChIKeyIMCIPDBWNWPSJU-UHFFFAOYSA-N
XLogP1.88
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 57197239) is 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1CCc1ncc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is IMCIPDBWNWPSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-7-11(8-16)10(2)15(9)6-3-12-13-4-5-14-12/h4-5,7-8H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 217.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 57197239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).