6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one

C12H14ClNO2 — CID 62300248

IUPAC6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(C)Cl)ccc21
InChIInChI=1S/C12H14ClNO2/c1-3-6-14-10-5-4-9(8(2)13)7-11(10)16-12(14)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyGKRCRRCEJVCCTK-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.30
Rot. Bonds3

About 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one

6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 62300248) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID62300248
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(C)Cl)ccc21
InChIInChI=1S/C12H14ClNO2/c1-3-6-14-10-5-4-9(8(2)13)7-11(10)16-12(14)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyGKRCRRCEJVCCTK-UHFFFAOYSA-N
XLogP3.30
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-[2-methyl-1-(propylamino)propyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300946
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521176
6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
CID 106855620
6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62805478
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one (CID 62300248) is 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(C)Cl)ccc21.
What is the InChIKey of 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is GKRCRRCEJVCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-6-14-10-5-4-9(8(2)13)7-11(10)16-12(14)15/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one?
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 239.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).