3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C16H20N2O3 — CID 82770602

IUPAC3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1C1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-10(2)15-17-13-4-3-11(16(19)20)9-14(13)18(15)12-5-7-21-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyOLQMWLQOFWOIAJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.21
Rot. Bonds3

About 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 82770602) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID82770602
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1C1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-10(2)15-17-13-4-3-11(16(19)20)9-14(13)18(15)12-5-7-21-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyOLQMWLQOFWOIAJ-UHFFFAOYSA-N
XLogP3.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 82770602) is 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2ccc(C(=O)O)cc2n1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is OLQMWLQOFWOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)15-17-13-4-3-11(16(19)20)9-14(13)18(15)12-5-7-21-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82770602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).