imidazol-1-yl but-3-enoate

C7H8N2O2 — CID 174567712

IUPACimidazol-1-yl but-3-enoate
SMILESC=CCC(=O)On1ccnc1
InChIInChI=1S/C7H8N2O2/c1-2-3-7(10)11-9-5-4-8-6-9/h2,4-6H,1,3H2
InChIKeyBBOLNIARQCWNIR-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.41
Rot. Bonds3

About imidazol-1-yl but-3-enoate

imidazol-1-yl but-3-enoate (PubChem CID 174567712) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is imidazol-1-yl but-3-enoate.

Molecular Properties

Compound Nameimidazol-1-yl but-3-enoate
PubChem CID174567712
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Nameimidazol-1-yl but-3-enoate
SMILESC=CCC(=O)On1ccnc1
InChIInChI=1S/C7H8N2O2/c1-2-3-7(10)11-9-5-4-8-6-9/h2,4-6H,1,3H2
InChIKeyBBOLNIARQCWNIR-UHFFFAOYSA-N
XLogP0.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

imidazol-1-yl 2-methylidenepent-4-enoate
CID 174970237
imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate
CID 174904870
1-imidazol-1-ylbut-3-en-1-one
CID 67206751
imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl hexanoate;iron
CID 175419360
imidazol-1-yl heptanoate
CID 175410491
ethyl imidazol-1-yl carbonate
CID 174735954
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
imidazol-1-yl 4-piperidin-1-ylbutanoate
CID 174984921
imidazol-1-yloxymethanol
CID 155678354
imidazol-1-yl pyrrolidine-1-carboxylate
CID 175327814
4-imidazol-1-yloxybutanoic acid
CID 175506459

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl but-3-enoate?
The IUPAC name of imidazol-1-yl but-3-enoate (CID 174567712) is imidazol-1-yl but-3-enoate.
What is the SMILES notation for imidazol-1-yl but-3-enoate?
The canonical SMILES for imidazol-1-yl but-3-enoate is C=CCC(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl but-3-enoate?
The InChIKey is BBOLNIARQCWNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-2-3-7(10)11-9-5-4-8-6-9/h2,4-6H,1,3H2.
What are the key properties of imidazol-1-yl but-3-enoate?
imidazol-1-yl but-3-enoate has a molecular weight of 152.15 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl but-3-enoate is sourced from PubChem (CID 174567712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).