2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid

C11H16N2O3 — CID 115034390

IUPAC2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid
SMILESCC1(c2ncc(CC(=O)O)[nH]2)CCCOC1
InChIInChI=1S/C11H16N2O3/c1-11(3-2-4-16-7-11)10-12-6-8(13-10)5-9(14)15/h6H,2-5,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyGARNYZVATWABGU-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.10
Rot. Bonds3

About 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid

2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid (PubChem CID 115034390) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid
PubChem CID115034390
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid
SMILESCC1(c2ncc(CC(=O)O)[nH]2)CCCOC1
InChIInChI=1S/C11H16N2O3/c1-11(3-2-4-16-7-11)10-12-6-8(13-10)5-9(14)15/h6H,2-5,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyGARNYZVATWABGU-UHFFFAOYSA-N
XLogP1.10
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid (CID 115034390) is 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid is CC1(c2ncc(CC(=O)O)[nH]2)CCCOC1.
What is the InChIKey of 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid?
The InChIKey is GARNYZVATWABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(3-2-4-16-7-11)10-12-6-8(13-10)5-9(14)15/h6H,2-5,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid?
2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid has a molecular weight of 224.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid is sourced from PubChem (CID 115034390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).