3-cyanopropyl 4-imidazol-1-ylbenzoate

C14H13N3O2 — CID 75516132

IUPAC3-cyanopropyl 4-imidazol-1-ylbenzoate
SMILESN#CCCCOC(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H13N3O2/c15-7-1-2-10-19-14(18)12-3-5-13(6-4-12)17-9-8-16-11-17/h3-6,8-9,11H,1-2,10H2
InChIKeyCTRRLEHILLDZQY-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.33
Rot. Bonds5

About 3-cyanopropyl 4-imidazol-1-ylbenzoate

3-cyanopropyl 4-imidazol-1-ylbenzoate (PubChem CID 75516132) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-cyanopropyl 4-imidazol-1-ylbenzoate.

Molecular Properties

Compound Name3-cyanopropyl 4-imidazol-1-ylbenzoate
PubChem CID75516132
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-cyanopropyl 4-imidazol-1-ylbenzoate
SMILESN#CCCCOC(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H13N3O2/c15-7-1-2-10-19-14(18)12-3-5-13(6-4-12)17-9-8-16-11-17/h3-6,8-9,11H,1-2,10H2
InChIKeyCTRRLEHILLDZQY-UHFFFAOYSA-N
XLogP2.33
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyanopentyl benzoate
CID 118627179
ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate
CID 1489100
[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate
CID 75434284
3-cyanopropyl 3-cyanobenzoate
CID 46573563
2-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 69134424
(E)-2-cyano-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 56840682
(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
CID 66512415
3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate
CID 43056411
methyl 2-hydroxy-2-(4-imidazol-1-ylphenyl)acetate
CID 117335977
N-(3-amino-2-phenylpropyl)-4-imidazol-1-ylbenzamide
CID 167974637
N'-hydroxy-4-imidazol-1-ylbenzenecarboximidamide
CID 43188203
4-(4-imidazol-1-ylphenoxy)butan-1-ol
CID 91307784

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4-imidazol-1-ylbenzoate?
The IUPAC name of 3-cyanopropyl 4-imidazol-1-ylbenzoate (CID 75516132) is 3-cyanopropyl 4-imidazol-1-ylbenzoate.
What is the SMILES notation for 3-cyanopropyl 4-imidazol-1-ylbenzoate?
The canonical SMILES for 3-cyanopropyl 4-imidazol-1-ylbenzoate is N#CCCCOC(=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-cyanopropyl 4-imidazol-1-ylbenzoate?
The InChIKey is CTRRLEHILLDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-7-1-2-10-19-14(18)12-3-5-13(6-4-12)17-9-8-16-11-17/h3-6,8-9,11H,1-2,10H2.
What are the key properties of 3-cyanopropyl 4-imidazol-1-ylbenzoate?
3-cyanopropyl 4-imidazol-1-ylbenzoate has a molecular weight of 255.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4-imidazol-1-ylbenzoate is sourced from PubChem (CID 75516132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).