4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one

C16H23BrN2O2 — CID 175840546

IUPAC4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(CCCOCCCCCBr)c21
InChIInChI=1S/C16H23BrN2O2/c1-19-15-13(7-5-9-14(15)18-16(19)20)8-6-12-21-11-4-2-3-10-17/h5,7,9H,2-4,6,8,10-12H2,1H3,(H,18,20)
InChIKeySYSHESBGQNPFSX-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.38
Rot. Bonds9

About 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one

4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 175840546) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID175840546
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(CCCOCCCCCBr)c21
InChIInChI=1S/C16H23BrN2O2/c1-19-15-13(7-5-9-14(15)18-16(19)20)8-6-12-21-11-4-2-3-10-17/h5,7,9H,2-4,6,8,10-12H2,1H3,(H,18,20)
InChIKeySYSHESBGQNPFSX-UHFFFAOYSA-N
XLogP3.38
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one (CID 175840546) is 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cccc(CCCOCCCCCBr)c21.
What is the InChIKey of 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is SYSHESBGQNPFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-19-15-13(7-5-9-14(15)18-16(19)20)8-6-12-21-11-4-2-3-10-17/h5,7,9H,2-4,6,8,10-12H2,1H3,(H,18,20).
What are the key properties of 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one?
4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 355.28 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromopentoxy)propyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 175840546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).