3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one

C11H16N2O — CID 83858417

IUPAC3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one
SMILESCC(=O)C(C)c1nc2c([nH]1)CCCC2
InChIInChI=1S/C11H16N2O/c1-7(8(2)14)11-12-9-5-3-4-6-10(9)13-11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyRUDFQQJHCOSRLY-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.98
Rot. Bonds2

About 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one

3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one (PubChem CID 83858417) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one
PubChem CID83858417
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one
SMILESCC(=O)C(C)c1nc2c([nH]1)CCCC2
InChIInChI=1S/C11H16N2O/c1-7(8(2)14)11-12-9-5-3-4-6-10(9)13-11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyRUDFQQJHCOSRLY-UHFFFAOYSA-N
XLogP1.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one (CID 83858417) is 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one is CC(=O)C(C)c1nc2c([nH]1)CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one?
The InChIKey is RUDFQQJHCOSRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-7(8(2)14)11-12-9-5-3-4-6-10(9)13-11/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one?
3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butan-2-one is sourced from PubChem (CID 83858417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).