3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid

C11H12N2O4 — CID 84699282

IUPAC3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid
SMILESCn1c(=O)[nH]c2c(OCCC(=O)O)cccc21
InChIInChI=1S/C11H12N2O4/c1-13-7-3-2-4-8(10(7)12-11(13)16)17-6-5-9(14)15/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyUIGZQLHEJNPESN-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.72
Rot. Bonds4

About 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid

3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid (PubChem CID 84699282) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid
PubChem CID84699282
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid
SMILESCn1c(=O)[nH]c2c(OCCC(=O)O)cccc21
InChIInChI=1S/C11H12N2O4/c1-13-7-3-2-4-8(10(7)12-11(13)16)17-6-5-9(14)15/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyUIGZQLHEJNPESN-UHFFFAOYSA-N
XLogP0.72
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-7-propoxy-1H-benzimidazol-2-one
CID 91806779
3-[(2-oxo-1H-pyridin-3-yl)oxy]propanoic acid
CID 82056005
3-(2-chloro-3-hydroxyphenoxy)propanoic acid
CID 138109800
3-(4-propoxyindol-1-yl)propanoic acid
CID 83163575
3-(3-nonoxy-2-oxo-1-pyridinyl)propanoic acid
CID 98646565
5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
CID 98900242
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 70922527
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-3-yl]oxypropanoic acid
CID 175778778
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid
CID 167855101

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid?
The IUPAC name of 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid (CID 84699282) is 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid is Cn1c(=O)[nH]c2c(OCCC(=O)O)cccc21.
What is the InChIKey of 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid?
The InChIKey is UIGZQLHEJNPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-13-7-3-2-4-8(10(7)12-11(13)16)17-6-5-9(14)15/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid?
3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2-oxo-3H-benzimidazol-4-yl)oxy]propanoic acid is sourced from PubChem (CID 84699282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).