methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate

C9H14N2O3 — CID 62250995

IUPACmethyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate
SMILESCCCOCc1ncc(C(=O)OC)[nH]1
InChIInChI=1S/C9H14N2O3/c1-3-4-14-6-8-10-5-7(11-8)9(12)13-2/h5H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyMHHXPHKYNYNGHX-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.12
Rot. Bonds5

About methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate

methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate (PubChem CID 62250995) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate
PubChem CID62250995
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate
SMILESCCCOCc1ncc(C(=O)OC)[nH]1
InChIInChI=1S/C9H14N2O3/c1-3-4-14-6-8-10-5-7(11-8)9(12)13-2/h5H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyMHHXPHKYNYNGHX-UHFFFAOYSA-N
XLogP1.12
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate (CID 62250995) is methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate is CCCOCc1ncc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate?
The InChIKey is MHHXPHKYNYNGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-14-6-8-10-5-7(11-8)9(12)13-2/h5H,3-4,6H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate?
methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 62250995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).