(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate

C14H13N3O3 — CID 68698511

IUPAC(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate
SMILESCC(C(=O)Oc1ccc(C#N)cc1)n1cncc1CO
InChIInChI=1S/C14H13N3O3/c1-10(17-9-16-7-12(17)8-18)14(19)20-13-4-2-11(6-15)3-5-13/h2-5,7,9-10,18H,8H2,1H3
InChIKeyKOVHDDWSYUWRBH-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.41
Rot. Bonds4

About (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate

(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate (PubChem CID 68698511) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate
PubChem CID68698511
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate
SMILESCC(C(=O)Oc1ccc(C#N)cc1)n1cncc1CO
InChIInChI=1S/C14H13N3O3/c1-10(17-9-16-7-12(17)8-18)14(19)20-13-4-2-11(6-15)3-5-13/h2-5,7,9-10,18H,8H2,1H3
InChIKeyKOVHDDWSYUWRBH-UHFFFAOYSA-N
XLogP1.41
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate?
The IUPAC name of (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate (CID 68698511) is (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate?
The canonical SMILES for (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate is CC(C(=O)Oc1ccc(C#N)cc1)n1cncc1CO.
What is the InChIKey of (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate?
The InChIKey is KOVHDDWSYUWRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-10(17-9-16-7-12(17)8-18)14(19)20-13-4-2-11(6-15)3-5-13/h2-5,7,9-10,18H,8H2,1H3.
What are the key properties of (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate?
(4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate has a molecular weight of 271.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-[5-(hydroxymethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 68698511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).