3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid

C12H16N2O4 — CID 106470005

IUPAC3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid
SMILESCn1ccnc1CCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C12H16N2O4/c1-14-6-5-13-10(14)2-4-12(11(16)17)8-18-7-3-9(12)15/h5-6H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyQTJWTXARWVRZPB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.41
Rot. Bonds4

About 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid

3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470005) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470005
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid
SMILESCn1ccnc1CCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C12H16N2O4/c1-14-6-5-13-10(14)2-4-12(11(16)17)8-18-7-3-9(12)15/h5-6H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyQTJWTXARWVRZPB-UHFFFAOYSA-N
XLogP0.41
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid (CID 106470005) is 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid is Cn1ccnc1CCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is QTJWTXARWVRZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-6-5-13-10(14)2-4-12(11(16)17)8-18-7-3-9(12)15/h5-6H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid?
3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).