6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one

C17H24ClNO2 — CID 65426013

IUPAC6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
SMILESCCCCCCCCCC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19-15/h10-12,14H,2-9H2,1H3,(H,19,20)
InChIKeyRGBARBWOUSAULU-UHFFFAOYSA-N
MW309.84 g/mol
LogP5.54
Rot. Bonds9

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

6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one (PubChem CID 65426013) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
PubChem CID65426013
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
SMILESCCCCCCCCCC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19-15/h10-12,14H,2-9H2,1H3,(H,19,20)
InChIKeyRGBARBWOUSAULU-UHFFFAOYSA-N
XLogP5.54
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
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
4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830
6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
CID 116905182

Frequently Asked Questions

What is the IUPAC name of 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one (CID 65426013) is 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one is CCCCCCCCCC(Cl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is RGBARBWOUSAULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19-15/h10-12,14H,2-9H2,1H3,(H,19,20).
What are the key properties of 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one?
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 309.84 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 65426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).