6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one

C12H14ClNO2 — CID 61086442

IUPAC6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14ClNO2/c1-7(2)5-9(13)8-3-4-10-11(6-8)16-12(15)14-10/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)
InChIKeyCQFJVCYPHKZYII-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.45
Rot. Bonds3

About 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one

6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one (PubChem CID 61086442) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
PubChem CID61086442
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14ClNO2/c1-7(2)5-9(13)8-3-4-10-11(6-8)16-12(15)14-10/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)
InChIKeyCQFJVCYPHKZYII-UHFFFAOYSA-N
XLogP3.45
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 82214973
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one (CID 61086442) is 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one is CC(C)CC(Cl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is CQFJVCYPHKZYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7(2)5-9(13)8-3-4-10-11(6-8)16-12(15)14-10/h3-4,6-7,9H,5H2,1-2H3,(H,14,15).
What are the key properties of 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one?
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 239.70 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61086442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).