1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one

C14H16ClNO3 — CID 82340725

IUPAC1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCOc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C14H16ClNO3/c1-9(2)14(18)16-5-6-19-13-4-3-10(7-11(13)16)12(17)8-15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyCYJOBLFHMLWIHB-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.49
Rot. Bonds3

About 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one

1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one (PubChem CID 82340725) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
PubChem CID82340725
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCOc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C14H16ClNO3/c1-9(2)14(18)16-5-6-19-13-4-3-10(7-11(13)16)12(17)8-15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyCYJOBLFHMLWIHB-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.49
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

2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
1-[6-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 28803858
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
2-chloro-1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
(2R)-2,4-dimethyl-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)pent-4-en-1-one
CID 124618500
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one (CID 82340725) is 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCOc2ccc(C(=O)CCl)cc21.
What is the InChIKey of 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The InChIKey is CYJOBLFHMLWIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9(2)14(18)16-5-6-19-13-4-3-10(7-11(13)16)12(17)8-15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one has a molecular weight of 281.74 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82340725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).