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

C16H20N2O3 — CID 82774135

IUPAC3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1C1CCCOC1
InChIInChI=1S/C16H20N2O3/c1-10(2)15-17-13-6-5-11(16(19)20)8-14(13)18(15)12-4-3-7-21-9-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyBUZYBBVHUXZJOC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.21
Rot. Bonds3

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

3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 82774135) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID82774135
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1C1CCCOC1
InChIInChI=1S/C16H20N2O3/c1-10(2)15-17-13-6-5-11(16(19)20)8-14(13)18(15)12-4-3-7-21-9-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyBUZYBBVHUXZJOC-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-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 82774135) is 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2ccc(C(=O)O)cc2n1C1CCCOC1.
What is the InChIKey of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is BUZYBBVHUXZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)15-17-13-6-5-11(16(19)20)8-14(13)18(15)12-4-3-7-21-9-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
3-(oxan-3-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-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82774135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).