5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one

C11H10ClNO3 — CID 116917882

IUPAC5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)CCCl)cc21
InChIInChI=1S/C11H10ClNO3/c1-13-8-6-7(9(14)4-5-12)2-3-10(8)16-11(13)15/h2-3,6H,4-5H2,1H3
InChIKeyVJQYEIBABNINSJ-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.94
Rot. Bonds3

About 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one

5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116917882) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116917882
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)CCCl)cc21
InChIInChI=1S/C11H10ClNO3/c1-13-8-6-7(9(14)4-5-12)2-3-10(8)16-11(13)15/h2-3,6H,4-5H2,1H3
InChIKeyVJQYEIBABNINSJ-UHFFFAOYSA-N
XLogP1.94
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.94
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

3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
CID 82496255
3-methyl-5-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 82493952
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
N',3-dimethyl-2-oxo-1,3-benzoxazole-5-carbohydrazide
CID 116846930
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923446

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one (CID 116917882) is 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(=O)CCCl)cc21.
What is the InChIKey of 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is VJQYEIBABNINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-13-8-6-7(9(14)4-5-12)2-3-10(8)16-11(13)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one?
5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 239.66 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116917882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).