(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one

C13H14ClNO3 — CID 7536483

IUPAC(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESC[C@H](Cl)C(=O)c1ccc2c(c1)N(C)C(=O)[C@@H](C)O2
InChIInChI=1S/C13H14ClNO3/c1-7(14)12(16)9-4-5-11-10(6-9)15(3)13(17)8(2)18-11/h4-8H,1-3H3/t7-,8+/m0/s1
InChIKeyLVLQKRKPDYCVHR-JGVFFNPUSA-N
MW267.71 g/mol
LogP2.24
Rot. Bonds2

About (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one

(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 7536483) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID7536483
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESC[C@H](Cl)C(=O)c1ccc2c(c1)N(C)C(=O)[C@@H](C)O2
InChIInChI=1S/C13H14ClNO3/c1-7(14)12(16)9-4-5-11-10(6-9)15(3)13(17)8(2)18-11/h4-8H,1-3H3/t7-,8+/m0/s1
InChIKeyLVLQKRKPDYCVHR-JGVFFNPUSA-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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Related Compounds

6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
2,4-dimethyl-6-[2-(propan-2-ylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100941
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82019448
6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714875
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
6-(2-aminopropanoyl)-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82339635
6-(2,6-dimethylpiperidine-1-carbonyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110683186
(2S)-2,4-dimethyl-6-(piperidine-4-carbonyl)-1,4-benzoxazin-3-one
CID 51713867
2-[1-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 23408856

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 7536483) is (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one is C[C@H](Cl)C(=O)c1ccc2c(c1)N(C)C(=O)[C@@H](C)O2.
What is the InChIKey of (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is LVLQKRKPDYCVHR-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-7(14)12(16)9-4-5-11-10(6-9)15(3)13(17)8(2)18-11/h4-8H,1-3H3/t7-,8+/m0/s1.
What are the key properties of (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-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 (2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 7536483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).