3-(5-bromopentyl)-1,3-benzoxazol-2-one

C12H14BrNO2 — CID 24806895

IUPAC3-(5-bromopentyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCBr
InChIInChI=1S/C12H14BrNO2/c13-8-4-1-5-9-14-10-6-2-3-7-11(10)16-12(14)15/h2-3,6-7H,1,4-5,8-9H2
InChIKeySXTODGFBPKMVDQ-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.16
Rot. Bonds5

About 3-(5-bromopentyl)-1,3-benzoxazol-2-one

3-(5-bromopentyl)-1,3-benzoxazol-2-one (PubChem CID 24806895) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(5-bromopentyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(5-bromopentyl)-1,3-benzoxazol-2-one
PubChem CID24806895
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(5-bromopentyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCBr
InChIInChI=1S/C12H14BrNO2/c13-8-4-1-5-9-14-10-6-2-3-7-11(10)16-12(14)15/h2-3,6-7H,1,4-5,8-9H2
InChIKeySXTODGFBPKMVDQ-UHFFFAOYSA-N
XLogP3.16
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
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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Related Compounds

3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
CID 106708351
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
CID 62564028
3-[3-(cyclopentylamino)propyl]-1,3-benzoxazol-2-one
CID 55087544
3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
CID 66114976
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(5-bromopentyl)-1,3-benzoxazol-2-one (CID 24806895) is 3-(5-bromopentyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(5-bromopentyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(5-bromopentyl)-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCBr.
What is the InChIKey of 3-(5-bromopentyl)-1,3-benzoxazol-2-one?
The InChIKey is SXTODGFBPKMVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-8-4-1-5-9-14-10-6-2-3-7-11(10)16-12(14)15/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 3-(5-bromopentyl)-1,3-benzoxazol-2-one?
3-(5-bromopentyl)-1,3-benzoxazol-2-one has a molecular weight of 284.15 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 24806895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).