methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate

C9H12N2O3 — CID 83879755

IUPACmethyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C=O)n1C(C)C
InChIInChI=1S/C9H12N2O3/c1-6(2)11-7(9(13)14-3)4-10-8(11)5-12/h4-6H,1-3H3
InChIKeyOUDVGWYZGBFYRO-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.06
Rot. Bonds3

About methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate

methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate (PubChem CID 83879755) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate
PubChem CID83879755
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C=O)n1C(C)C
InChIInChI=1S/C9H12N2O3/c1-6(2)11-7(9(13)14-3)4-10-8(11)5-12/h4-6H,1-3H3
InChIKeyOUDVGWYZGBFYRO-UHFFFAOYSA-N
XLogP1.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
methyl 2-methyl-3-(2-methylpentyl)imidazole-4-carboxylate
CID 65171561
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid
CID 84659028
methyl 5-ethyl-1-propan-2-ylpyrrole-2-carboxylate
CID 100792585
methyl 2-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylate
CID 65172997
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl 3-ethenyltriazole-4-carboxylate
CID 45090154
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223313

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate (CID 83879755) is methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate is COC(=O)c1cnc(C=O)n1C(C)C.
What is the InChIKey of methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate?
The InChIKey is OUDVGWYZGBFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)11-7(9(13)14-3)4-10-8(11)5-12/h4-6H,1-3H3.
What are the key properties of methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate?
methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 83879755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).