ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate

C9H12N2O3 — CID 58066133

IUPACethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nccn1C
InChIInChI=1S/C9H12N2O3/c1-3-14-8(13)6-7(12)9-10-4-5-11(9)2/h4-5H,3,6H2,1-2H3
InChIKeyZMMLBTOFERWSQO-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.56
Rot. Bonds4

About ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate

ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate (PubChem CID 58066133) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
PubChem CID58066133
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nccn1C
InChIInChI=1S/C9H12N2O3/c1-3-14-8(13)6-7(12)9-10-4-5-11(9)2/h4-5H,3,6H2,1-2H3
InChIKeyZMMLBTOFERWSQO-UHFFFAOYSA-N
XLogP0.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[1-(2-methoxyethyl)imidazol-2-yl]-3-oxopropanoate
CID 58066151
ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 58066099
ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
CID 110474175
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
CID 47393875
ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
CID 63896476
2-(3-ethoxycyclobutyl)-1-(1-methylimidazol-2-yl)ethanone
CID 103167849
5-amino-1-(1-methylimidazol-2-yl)hexan-1-one
CID 116610020
ethyl 3-[(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62939727
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate (CID 58066133) is ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1nccn1C.
What is the InChIKey of ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate?
The InChIKey is ZMMLBTOFERWSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-14-8(13)6-7(12)9-10-4-5-11(9)2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate?
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate has a molecular weight of 196.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 58066133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).