5-acetyl-3-hexyl-1H-benzimidazol-2-one

C15H20N2O2 — CID 101435534

IUPAC5-acetyl-3-hexyl-1H-benzimidazol-2-one
SMILESCCCCCCn1c(=O)[nH]c2ccc(C(C)=O)cc21
InChIInChI=1S/C15H20N2O2/c1-3-4-5-6-9-17-14-10-12(11(2)18)7-8-13(14)16-15(17)19/h7-8,10H,3-6,9H2,1-2H3,(H,16,19)
InChIKeySMNLORHQUNPYIL-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.11
Rot. Bonds6

About 5-acetyl-3-hexyl-1H-benzimidazol-2-one

5-acetyl-3-hexyl-1H-benzimidazol-2-one (PubChem CID 101435534) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-acetyl-3-hexyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-acetyl-3-hexyl-1H-benzimidazol-2-one
PubChem CID101435534
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-acetyl-3-hexyl-1H-benzimidazol-2-one
SMILESCCCCCCn1c(=O)[nH]c2ccc(C(C)=O)cc21
InChIInChI=1S/C15H20N2O2/c1-3-4-5-6-9-17-14-10-12(11(2)18)7-8-13(14)16-15(17)19/h7-8,10H,3-6,9H2,1-2H3,(H,16,19)
InChIKeySMNLORHQUNPYIL-UHFFFAOYSA-N
XLogP3.11
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-hexyl-1H-benzimidazol-2-one?
The IUPAC name of 5-acetyl-3-hexyl-1H-benzimidazol-2-one (CID 101435534) is 5-acetyl-3-hexyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-acetyl-3-hexyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-acetyl-3-hexyl-1H-benzimidazol-2-one is CCCCCCn1c(=O)[nH]c2ccc(C(C)=O)cc21.
What is the InChIKey of 5-acetyl-3-hexyl-1H-benzimidazol-2-one?
The InChIKey is SMNLORHQUNPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-5-6-9-17-14-10-12(11(2)18)7-8-13(14)16-15(17)19/h7-8,10H,3-6,9H2,1-2H3,(H,16,19).
What are the key properties of 5-acetyl-3-hexyl-1H-benzimidazol-2-one?
5-acetyl-3-hexyl-1H-benzimidazol-2-one has a molecular weight of 260.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-hexyl-1H-benzimidazol-2-one is sourced from PubChem (CID 101435534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).