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

C10H8ClNO3 — CID 11790876

IUPAC6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CCCl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H8ClNO3/c11-4-3-8(13)6-1-2-7-9(5-6)15-10(14)12-7/h1-2,5H,3-4H2,(H,12,14)
InChIKeyMXIZTDFUEUBMPE-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.93
Rot. Bonds3

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

6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 11790876) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
PubChem CID11790876
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CCCl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H8ClNO3/c11-4-3-8(13)6-1-2-7-9(5-6)15-10(14)12-7/h1-2,5H,3-4H2,(H,12,14)
InChIKeyMXIZTDFUEUBMPE-UHFFFAOYSA-N
XLogP1.93
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one (CID 11790876) is 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one is O=C(CCCl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is MXIZTDFUEUBMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-4-3-8(13)6-1-2-7-9(5-6)15-10(14)12-7/h1-2,5H,3-4H2,(H,12,14).
What are the key properties of 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one?
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 225.63 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 11790876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).