6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

C15H18ClNO3 — CID 82019447

IUPAC6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(Cl)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C15H18ClNO3/c1-8(2)17-12-7-11(14(18)9(3)16)5-6-13(12)20-10(4)15(17)19/h5-10H,1-4H3
InChIKeyOYAAZEVFPDHTNY-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.02
Rot. Bonds3

About 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82019447) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82019447
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(Cl)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C15H18ClNO3/c1-8(2)17-12-7-11(14(18)9(3)16)5-6-13(12)20-10(4)15(17)19/h5-10H,1-4H3
InChIKeyOYAAZEVFPDHTNY-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.02
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

(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
2-[6-(2-chloropropanoyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82019448
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
6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82022132
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339789
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 82019447) is 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC(Cl)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2.
What is the InChIKey of 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is OYAAZEVFPDHTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-8(2)17-12-7-11(14(18)9(3)16)5-6-13(12)20-10(4)15(17)19/h5-10H,1-4H3.
What are the key properties of 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 295.77 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82019447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).