3-(1-methylimidazole-4-carbonyl)oxan-4-one

C10H12N2O3 — CID 107972724

IUPAC3-(1-methylimidazole-4-carbonyl)oxan-4-one
SMILESCn1cnc(C(=O)C2COCCC2=O)c1
InChIInChI=1S/C10H12N2O3/c1-12-4-8(11-6-12)10(14)7-5-15-3-2-9(7)13/h4,6-7H,2-3,5H2,1H3
InChIKeyCRCMPCJMIUBZON-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.21
Rot. Bonds2

About 3-(1-methylimidazole-4-carbonyl)oxan-4-one

3-(1-methylimidazole-4-carbonyl)oxan-4-one (PubChem CID 107972724) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-(1-methylimidazole-4-carbonyl)oxan-4-one.

Molecular Properties

Compound Name3-(1-methylimidazole-4-carbonyl)oxan-4-one
PubChem CID107972724
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-(1-methylimidazole-4-carbonyl)oxan-4-one
SMILESCn1cnc(C(=O)C2COCCC2=O)c1
InChIInChI=1S/C10H12N2O3/c1-12-4-8(11-6-12)10(14)7-5-15-3-2-9(7)13/h4,6-7H,2-3,5H2,1H3
InChIKeyCRCMPCJMIUBZON-UHFFFAOYSA-N
XLogP0.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.21
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazole-4-carbonyl)oxan-4-one?
The IUPAC name of 3-(1-methylimidazole-4-carbonyl)oxan-4-one (CID 107972724) is 3-(1-methylimidazole-4-carbonyl)oxan-4-one.
What is the SMILES notation for 3-(1-methylimidazole-4-carbonyl)oxan-4-one?
The canonical SMILES for 3-(1-methylimidazole-4-carbonyl)oxan-4-one is Cn1cnc(C(=O)C2COCCC2=O)c1.
What is the InChIKey of 3-(1-methylimidazole-4-carbonyl)oxan-4-one?
The InChIKey is CRCMPCJMIUBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-12-4-8(11-6-12)10(14)7-5-15-3-2-9(7)13/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 3-(1-methylimidazole-4-carbonyl)oxan-4-one?
3-(1-methylimidazole-4-carbonyl)oxan-4-one has a molecular weight of 208.22 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazole-4-carbonyl)oxan-4-one is sourced from PubChem (CID 107972724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).