formyl 2-(3-methyl-2H-imidazol-1-yl)acetate

C7H10N2O3 — CID 175474682

IUPACformyl 2-(3-methyl-2H-imidazol-1-yl)acetate
SMILESCN1C=CN(CC(=O)OC=O)C1
InChIInChI=1S/C7H10N2O3/c1-8-2-3-9(5-8)4-7(11)12-6-10/h2-3,6H,4-5H2,1H3
InChIKeyMBVLQAHQZPEZDN-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.64
Rot. Bonds3

About formyl 2-(3-methyl-2H-imidazol-1-yl)acetate

formyl 2-(3-methyl-2H-imidazol-1-yl)acetate (PubChem CID 175474682) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is formyl 2-(3-methyl-2H-imidazol-1-yl)acetate.

Molecular Properties

Compound Nameformyl 2-(3-methyl-2H-imidazol-1-yl)acetate
PubChem CID175474682
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameformyl 2-(3-methyl-2H-imidazol-1-yl)acetate
SMILESCN1C=CN(CC(=O)OC=O)C1
InChIInChI=1S/C7H10N2O3/c1-8-2-3-9(5-8)4-7(11)12-6-10/h2-3,6H,4-5H2,1H3
InChIKeyMBVLQAHQZPEZDN-UHFFFAOYSA-N
XLogP-0.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
The IUPAC name of formyl 2-(3-methyl-2H-imidazol-1-yl)acetate (CID 175474682) is formyl 2-(3-methyl-2H-imidazol-1-yl)acetate.
What is the SMILES notation for formyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
The canonical SMILES for formyl 2-(3-methyl-2H-imidazol-1-yl)acetate is CN1C=CN(CC(=O)OC=O)C1.
What is the InChIKey of formyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
The InChIKey is MBVLQAHQZPEZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-8-2-3-9(5-8)4-7(11)12-6-10/h2-3,6H,4-5H2,1H3.
What are the key properties of formyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
formyl 2-(3-methyl-2H-imidazol-1-yl)acetate has a molecular weight of 170.17 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-(3-methyl-2H-imidazol-1-yl)acetate is sourced from PubChem (CID 175474682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).