1H-benzimidazol-2-yl 2-oxoacetate

C9H6N2O3 — CID 87309005

IUPAC1H-benzimidazol-2-yl 2-oxoacetate
SMILESO=CC(=O)Oc1nc2ccccc2[nH]1
InChIInChI=1S/C9H6N2O3/c12-5-8(13)14-9-10-6-3-1-2-4-7(6)11-9/h1-5H,(H,10,11)
InChIKeyPXQJKZDRVLDRHM-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.67
Rot. Bonds2

About 1H-benzimidazol-2-yl 2-oxoacetate

1H-benzimidazol-2-yl 2-oxoacetate (PubChem CID 87309005) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl 2-oxoacetate.

Molecular Properties

Compound Name1H-benzimidazol-2-yl 2-oxoacetate
PubChem CID87309005
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name1H-benzimidazol-2-yl 2-oxoacetate
SMILESO=CC(=O)Oc1nc2ccccc2[nH]1
InChIInChI=1S/C9H6N2O3/c12-5-8(13)14-9-10-6-3-1-2-4-7(6)11-9/h1-5H,(H,10,11)
InChIKeyPXQJKZDRVLDRHM-UHFFFAOYSA-N
XLogP0.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-benzimidazol-2-yl N-aminocarbamate
CID 174816484
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
1H-benzimidazol-2-yl dihydrogen phosphate
CID 174491341
1H-benzimidazol-2-yl butyl carbonate
CID 174919281
1-(1H-benzimidazol-2-yloxy)ethanol
CID 164970423
2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
CID 173032352
2-methylsulfanyloxy-1H-benzimidazole
CID 118398780
3-(1H-benzimidazol-2-yloxy)benzoic acid
CID 71564536
[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
CID 126341294
CID 87571724
CID 87571724
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl 2-oxoacetate?
The IUPAC name of 1H-benzimidazol-2-yl 2-oxoacetate (CID 87309005) is 1H-benzimidazol-2-yl 2-oxoacetate.
What is the SMILES notation for 1H-benzimidazol-2-yl 2-oxoacetate?
The canonical SMILES for 1H-benzimidazol-2-yl 2-oxoacetate is O=CC(=O)Oc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl 2-oxoacetate?
The InChIKey is PXQJKZDRVLDRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-5-8(13)14-9-10-6-3-1-2-4-7(6)11-9/h1-5H,(H,10,11).
What are the key properties of 1H-benzimidazol-2-yl 2-oxoacetate?
1H-benzimidazol-2-yl 2-oxoacetate has a molecular weight of 190.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl 2-oxoacetate is sourced from PubChem (CID 87309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).