ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate

C7H10N2O5 — CID 57303640

IUPACethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate
SMILESCCOC(=O)n1cc(C(O)O)[nH]c1=O
InChIInChI=1S/C7H10N2O5/c1-2-14-7(13)9-3-4(5(10)11)8-6(9)12/h3,5,10-11H,2H2,1H3,(H,8,12)
InChIKeyZEOWHMGBGHSGFG-UHFFFAOYSA-N
MW202.17 g/mol
LogP-0.84
Rot. Bonds2

About ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate

ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate (PubChem CID 57303640) has the molecular formula C7H10N2O5 and a molecular weight of 202.17 g/mol. Its IUPAC name is ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate
PubChem CID57303640
Molecular FormulaC7H10N2O5
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Nameethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate
SMILESCCOC(=O)n1cc(C(O)O)[nH]c1=O
InChIInChI=1S/C7H10N2O5/c1-2-14-7(13)9-3-4(5(10)11)8-6(9)12/h3,5,10-11H,2H2,1H3,(H,8,12)
InChIKeyZEOWHMGBGHSGFG-UHFFFAOYSA-N
XLogP-0.84
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(dihydroxymethyl)-3-methyl-1H-imidazol-2-one
CID 57147740
3-butanoyl-5-(dihydroxymethyl)-1H-imidazol-2-one
CID 90838568
5-(dihydroxymethyl)-N-ethyl-2-oxo-1H-imidazole-3-carboxamide
CID 90904164
5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxamide
CID 91051702
5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylic acid
CID 91241129

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate?
The IUPAC name of ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate (CID 57303640) is ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate?
The canonical SMILES for ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate is CCOC(=O)n1cc(C(O)O)[nH]c1=O.
What is the InChIKey of ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate?
The InChIKey is ZEOWHMGBGHSGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O5/c1-2-14-7(13)9-3-4(5(10)11)8-6(9)12/h3,5,10-11H,2H2,1H3,(H,8,12).
What are the key properties of ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate?
ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate has a molecular weight of 202.17 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dihydroxymethyl)-2-oxo-1H-imidazole-3-carboxylate is sourced from PubChem (CID 57303640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).