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

C13H14ClNO3 — CID 62299172

IUPAC6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(=O)C(C)Cl)ccc21
InChIInChI=1S/C13H14ClNO3/c1-3-6-15-10-5-4-9(12(16)8(2)14)7-11(10)18-13(15)17/h4-5,7-8H,3,6H2,1-2H3
InChIKeyOENGYHYUYABAJW-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.81
Rot. Bonds4

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

6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 62299172) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID62299172
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(=O)C(C)Cl)ccc21
InChIInChI=1S/C13H14ClNO3/c1-3-6-15-10-5-4-9(12(16)8(2)14)7-11(10)18-13(15)17/h4-5,7-8H,3,6H2,1-2H3
InChIKeyOENGYHYUYABAJW-UHFFFAOYSA-N
XLogP2.81
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 114874044
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
6-(cyclohexanecarbonyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299889
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
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
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one (CID 62299172) is 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(=O)C(C)Cl)ccc21.
What is the InChIKey of 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is OENGYHYUYABAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-6-15-10-5-4-9(12(16)8(2)14)7-11(10)18-13(15)17/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one?
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 267.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).