methyl 2-(1H-imidazol-5-yl)-2-oxoacetate

C6H6N2O3 — CID 131591777

IUPACmethyl 2-(1H-imidazol-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cnc[nH]1
InChIInChI=1S/C6H6N2O3/c1-11-6(10)5(9)4-2-7-3-8-4/h2-3H,1H3,(H,7,8)
InChIKeyQZJJLLMTRUVENX-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.23
Rot. Bonds2

About methyl 2-(1H-imidazol-5-yl)-2-oxoacetate

methyl 2-(1H-imidazol-5-yl)-2-oxoacetate (PubChem CID 131591777) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-5-yl)-2-oxoacetate
PubChem CID131591777
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Namemethyl 2-(1H-imidazol-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cnc[nH]1
InChIInChI=1S/C6H6N2O3/c1-11-6(10)5(9)4-2-7-3-8-4/h2-3H,1H3,(H,7,8)
InChIKeyQZJJLLMTRUVENX-UHFFFAOYSA-N
XLogP-0.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490
1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
CID 70981006
1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846
bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
N-(3-methoxypropyl)-1H-imidazole-5-carboxamide
CID 110684258
1-(1H-imidazol-5-yl)-2-methylpropan-1-one
CID 10197729
1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
CID 89326565
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
methyl 4-[1H-imidazole-5-carbonyl(methyl)amino]butanoate
CID 62659533
ethyl 1H-imidazole-5-carboxylate;molecular hydrogen
CID 164601521
3-(1H-imidazol-5-yl)-3-oxopropanamide
CID 22924958

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-imidazol-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1H-imidazol-5-yl)-2-oxoacetate (CID 131591777) is methyl 2-(1H-imidazol-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1H-imidazol-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1H-imidazol-5-yl)-2-oxoacetate is COC(=O)C(=O)c1cnc[nH]1.
What is the InChIKey of methyl 2-(1H-imidazol-5-yl)-2-oxoacetate?
The InChIKey is QZJJLLMTRUVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-11-6(10)5(9)4-2-7-3-8-4/h2-3H,1H3,(H,7,8).
What are the key properties of methyl 2-(1H-imidazol-5-yl)-2-oxoacetate?
methyl 2-(1H-imidazol-5-yl)-2-oxoacetate has a molecular weight of 154.12 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-5-yl)-2-oxoacetate is sourced from PubChem (CID 131591777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).