3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one

C8H12N2O4 — CID 90838568

IUPAC3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one
SMILESCCCC(=O)n1cc(C(O)O)[nH]c1=O
InChIInChI=1S/C8H12N2O4/c1-2-3-6(11)10-4-5(7(12)13)9-8(10)14/h4,7,12-13H,2-3H2,1H3,(H,9,14)
InChIKeyKGUCJLHZPVUASS-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.40
Rot. Bonds3

About 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one

3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one (PubChem CID 90838568) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one
PubChem CID90838568
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one
SMILESCCCC(=O)n1cc(C(O)O)[nH]c1=O
InChIInChI=1S/C8H12N2O4/c1-2-3-6(11)10-4-5(7(12)13)9-8(10)14/h4,7,12-13H,2-3H2,1H3,(H,9,14)
InChIKeyKGUCJLHZPVUASS-UHFFFAOYSA-N
XLogP-0.40
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one?
The IUPAC name of 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one (CID 90838568) is 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one.
What is the SMILES notation for 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one?
The canonical SMILES for 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one is CCCC(=O)n1cc(C(O)O)[nH]c1=O.
What is the InChIKey of 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one?
The InChIKey is KGUCJLHZPVUASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-2-3-6(11)10-4-5(7(12)13)9-8(10)14/h4,7,12-13H,2-3H2,1H3,(H,9,14).
What are the key properties of 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one?
3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one has a molecular weight of 200.19 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one is sourced from PubChem (CID 90838568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).