imidazol-1-yl 2-methylidenepent-4-enoate

C9H10N2O2 — CID 174970237

IUPACimidazol-1-yl 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)On1ccnc1
InChIInChI=1S/C9H10N2O2/c1-3-4-8(2)9(12)13-11-6-5-10-7-11/h3,5-7H,1-2,4H2
InChIKeyRSXIJGNRIWTNLA-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.97
Rot. Bonds4

About imidazol-1-yl 2-methylidenepent-4-enoate

imidazol-1-yl 2-methylidenepent-4-enoate (PubChem CID 174970237) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is imidazol-1-yl 2-methylidenepent-4-enoate.

Molecular Properties

Compound Nameimidazol-1-yl 2-methylidenepent-4-enoate
PubChem CID174970237
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nameimidazol-1-yl 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)On1ccnc1
InChIInChI=1S/C9H10N2O2/c1-3-4-8(2)9(12)13-11-6-5-10-7-11/h3,5-7H,1-2,4H2
InChIKeyRSXIJGNRIWTNLA-UHFFFAOYSA-N
XLogP0.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

imidazol-1-yl but-3-enoate
CID 174567712
imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate
CID 174904870
1-imidazol-1-ylbut-3-en-1-one
CID 67206751
ethyl imidazol-1-yl carbonate
CID 174735954
imidazol-1-yl hexanoate;iron
CID 175419360
imidazol-1-yloxymethanol
CID 155678354
sulfino 2-methylidenepent-4-enoate
CID 122573770
imidazol-1-yl pyrrolidine-1-carboxylate
CID 175327814
imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl heptanoate
CID 175410491
4-imidazol-1-yloxybutanoic acid
CID 175506459
imidazol-1-yl 2-butylhexanoate
CID 174655317

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl 2-methylidenepent-4-enoate?
The IUPAC name of imidazol-1-yl 2-methylidenepent-4-enoate (CID 174970237) is imidazol-1-yl 2-methylidenepent-4-enoate.
What is the SMILES notation for imidazol-1-yl 2-methylidenepent-4-enoate?
The canonical SMILES for imidazol-1-yl 2-methylidenepent-4-enoate is C=CCC(=C)C(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl 2-methylidenepent-4-enoate?
The InChIKey is RSXIJGNRIWTNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-3-4-8(2)9(12)13-11-6-5-10-7-11/h3,5-7H,1-2,4H2.
What are the key properties of imidazol-1-yl 2-methylidenepent-4-enoate?
imidazol-1-yl 2-methylidenepent-4-enoate has a molecular weight of 178.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl 2-methylidenepent-4-enoate is sourced from PubChem (CID 174970237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).