6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one

C13H14ClNO3 — CID 28815822

IUPAC6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C13H14ClNO3/c1-13(2)12(17)15(3)9-6-8(10(16)7-14)4-5-11(9)18-13/h4-6H,7H2,1-3H3
InChIKeyOCRFYQSAYYVKJY-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.24
Rot. Bonds2

About 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one

6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 28815822) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
PubChem CID28815822
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C13H14ClNO3/c1-13(2)12(17)15(3)9-6-8(10(16)7-14)4-5-11(9)18-13/h4-6H,7H2,1-3H3
InChIKeyOCRFYQSAYYVKJY-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.24
H-Bond Donors ≤ 50
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-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 28815822) is 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2ccc(C(=O)CCl)cc21.
What is the InChIKey of 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is OCRFYQSAYYVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(2)12(17)15(3)9-6-8(10(16)7-14)4-5-11(9)18-13/h4-6H,7H2,1-3H3.
What are the key properties of 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one?
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 267.71 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28815822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).