1-methylimidazole;propanoic acid

C7H12N2O2 — CID 71414767

IUPAC1-methylimidazole;propanoic acid
SMILESCCC(=O)O.Cn1ccnc1
InChIInChI=1S/C4H6N2.C3H6O2/c1-6-3-2-5-4-6;1-2-3(4)5/h2-4H,1H3;2H2,1H3,(H,4,5)
InChIKeyZXSFYJIFABEQTK-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.90
Rot. Bonds1

About 1-methylimidazole;propanoic acid

1-methylimidazole;propanoic acid (PubChem CID 71414767) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-methylimidazole;propanoic acid.

Molecular Properties

Compound Name1-methylimidazole;propanoic acid
PubChem CID71414767
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name1-methylimidazole;propanoic acid
SMILESCCC(=O)O.Cn1ccnc1
InChIInChI=1S/C4H6N2.C3H6O2/c1-6-3-2-5-4-6;1-2-3(4)5/h2-4H,1H3;2H2,1H3,(H,4,5)
InChIKeyZXSFYJIFABEQTK-UHFFFAOYSA-N
XLogP0.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole;propanoic acid?
The IUPAC name of 1-methylimidazole;propanoic acid (CID 71414767) is 1-methylimidazole;propanoic acid.
What is the SMILES notation for 1-methylimidazole;propanoic acid?
The canonical SMILES for 1-methylimidazole;propanoic acid is CCC(=O)O.Cn1ccnc1.
What is the InChIKey of 1-methylimidazole;propanoic acid?
The InChIKey is ZXSFYJIFABEQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H6O2/c1-6-3-2-5-4-6;1-2-3(4)5/h2-4H,1H3;2H2,1H3,(H,4,5).
What are the key properties of 1-methylimidazole;propanoic acid?
1-methylimidazole;propanoic acid has a molecular weight of 156.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole;propanoic acid is sourced from PubChem (CID 71414767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).