methyl 4-(2-formylimidazol-1-yl)butanoate

C9H12N2O3 — CID 62223157

IUPACmethyl 4-(2-formylimidazol-1-yl)butanoate
SMILESCOC(=O)CCCn1ccnc1C=O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)3-2-5-11-6-4-10-8(11)7-12/h4,6-7H,2-3,5H2,1H3
InChIKeyGGSWKZBBGRDDMB-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.65
Rot. Bonds5

About methyl 4-(2-formylimidazol-1-yl)butanoate

methyl 4-(2-formylimidazol-1-yl)butanoate (PubChem CID 62223157) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 4-(2-formylimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-formylimidazol-1-yl)butanoate
PubChem CID62223157
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 4-(2-formylimidazol-1-yl)butanoate
SMILESCOC(=O)CCCn1ccnc1C=O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)3-2-5-11-6-4-10-8(11)7-12/h4,6-7H,2-3,5H2,1H3
InChIKeyGGSWKZBBGRDDMB-UHFFFAOYSA-N
XLogP0.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxypentyl)imidazole-2-carbaldehyde
CID 62229411
methyl 4-(2-phenylimidazol-1-yl)butanoate
CID 11149223
1-[2-(2-methylimidazol-1-yl)ethyl]imidazole-2-carbaldehyde
CID 62223868
1-[2-(methoxymethoxy)ethyl]imidazole-2-carbaldehyde
CID 23079305
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
2-(2-formylimidazol-1-yl)-N-methylacetamide
CID 62222272
1-(2-chloroethyl)imidazole-2-carbaldehyde
CID 55267738
2-(2-formylimidazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 62222811
methyl 4-(2,5-diformylpyrrol-1-yl)butanoate
CID 131856411
methyl 4-(4-methyl-2,3-dioxopyrazin-1-yl)butanoate
CID 62929432
1-(2-hydroxypropyl)imidazole-2-carbaldehyde
CID 55267444
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formylimidazol-1-yl)butanoate?
The IUPAC name of methyl 4-(2-formylimidazol-1-yl)butanoate (CID 62223157) is methyl 4-(2-formylimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(2-formylimidazol-1-yl)butanoate?
The canonical SMILES for methyl 4-(2-formylimidazol-1-yl)butanoate is COC(=O)CCCn1ccnc1C=O.
What is the InChIKey of methyl 4-(2-formylimidazol-1-yl)butanoate?
The InChIKey is GGSWKZBBGRDDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)3-2-5-11-6-4-10-8(11)7-12/h4,6-7H,2-3,5H2,1H3.
What are the key properties of methyl 4-(2-formylimidazol-1-yl)butanoate?
methyl 4-(2-formylimidazol-1-yl)butanoate has a molecular weight of 196.21 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formylimidazol-1-yl)butanoate is sourced from PubChem (CID 62223157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).