(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate

C14H11N3O3 — CID 87541997

IUPAC(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate
SMILESCC(C(=O)Oc1ccc(C#N)cc1)n1cncc1C=O
InChIInChI=1S/C14H11N3O3/c1-10(17-9-16-7-12(17)8-18)14(19)20-13-4-2-11(6-15)3-5-13/h2-5,7-10H,1H3
InChIKeyOEQGCCABGMGYSK-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.73
Rot. Bonds4

About (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate

(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate (PubChem CID 87541997) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate
PubChem CID87541997
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate
SMILESCC(C(=O)Oc1ccc(C#N)cc1)n1cncc1C=O
InChIInChI=1S/C14H11N3O3/c1-10(17-9-16-7-12(17)8-18)14(19)20-13-4-2-11(6-15)3-5-13/h2-5,7-10H,1H3
InChIKeyOEQGCCABGMGYSK-UHFFFAOYSA-N
XLogP1.73
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate?
The IUPAC name of (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate (CID 87541997) is (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate?
The canonical SMILES for (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate is CC(C(=O)Oc1ccc(C#N)cc1)n1cncc1C=O.
What is the InChIKey of (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate?
The InChIKey is OEQGCCABGMGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-10(17-9-16-7-12(17)8-18)14(19)20-13-4-2-11(6-15)3-5-13/h2-5,7-10H,1H3.
What are the key properties of (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate?
(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate has a molecular weight of 269.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate is sourced from PubChem (CID 87541997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).