3-tert-butyl-6-chloro-1H-benzimidazol-2-one

C11H13ClN2O — CID 117207566

IUPAC3-tert-butyl-6-chloro-1H-benzimidazol-2-one
SMILESCC(C)(C)n1c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H13ClN2O/c1-11(2,3)14-9-5-4-7(12)6-8(9)13-10(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyVGVYDIGTRRBDKR-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.74
Rot. Bonds

About 3-tert-butyl-6-chloro-1H-benzimidazol-2-one

3-tert-butyl-6-chloro-1H-benzimidazol-2-one (PubChem CID 117207566) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-tert-butyl-6-chloro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-tert-butyl-6-chloro-1H-benzimidazol-2-one
PubChem CID117207566
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-tert-butyl-6-chloro-1H-benzimidazol-2-one
SMILESCC(C)(C)n1c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H13ClN2O/c1-11(2,3)14-9-5-4-7(12)6-8(9)13-10(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyVGVYDIGTRRBDKR-UHFFFAOYSA-N
XLogP2.74
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.74
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-chloro-1H-benzimidazol-2-one?
The IUPAC name of 3-tert-butyl-6-chloro-1H-benzimidazol-2-one (CID 117207566) is 3-tert-butyl-6-chloro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-tert-butyl-6-chloro-1H-benzimidazol-2-one?
The canonical SMILES for 3-tert-butyl-6-chloro-1H-benzimidazol-2-one is CC(C)(C)n1c(=O)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 3-tert-butyl-6-chloro-1H-benzimidazol-2-one?
The InChIKey is VGVYDIGTRRBDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-11(2,3)14-9-5-4-7(12)6-8(9)13-10(14)15/h4-6H,1-3H3,(H,13,15).
What are the key properties of 3-tert-butyl-6-chloro-1H-benzimidazol-2-one?
3-tert-butyl-6-chloro-1H-benzimidazol-2-one has a molecular weight of 224.69 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-chloro-1H-benzimidazol-2-one is sourced from PubChem (CID 117207566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).