3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one

C14H20N2O — CID 71028896

IUPAC3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)c1ccc2c(c1)[nH]c(=O)n2C(C)(C)C
InChIInChI=1S/C14H20N2O/c1-9(2)10-6-7-12-11(8-10)15-13(17)16(12)14(3,4)5/h6-9H,1-5H3,(H,15,17)
InChIKeySKCQMNMKZJWQJB-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.21
Rot. Bonds1

About 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one

3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 71028896) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one
PubChem CID71028896
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)c1ccc2c(c1)[nH]c(=O)n2C(C)(C)C
InChIInChI=1S/C14H20N2O/c1-9(2)10-6-7-12-11(8-10)15-13(17)16(12)14(3,4)5/h6-9H,1-5H3,(H,15,17)
InChIKeySKCQMNMKZJWQJB-UHFFFAOYSA-N
XLogP3.21
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one (CID 71028896) is 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one is CC(C)c1ccc2c(c1)[nH]c(=O)n2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is SKCQMNMKZJWQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-9(2)10-6-7-12-11(8-10)15-13(17)16(12)14(3,4)5/h6-9H,1-5H3,(H,15,17).
What are the key properties of 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one?
3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 232.33 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 71028896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).