8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one

C13H13ClO3 — CID 145166228

IUPAC8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
SMILESO=C1CCCCc2cc(C(=O)CCl)ccc2O1
InChIInChI=1S/C13H13ClO3/c14-8-11(15)9-5-6-12-10(7-9)3-1-2-4-13(16)17-12/h5-7H,1-4,8H2
InChIKeyHLOSEEOWALRPSO-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.74
Rot. Bonds2

About 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one

8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one (PubChem CID 145166228) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one.

Molecular Properties

Compound Name8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
PubChem CID145166228
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
SMILESO=C1CCCCc2cc(C(=O)CCl)ccc2O1
InChIInChI=1S/C13H13ClO3/c14-8-11(15)9-5-6-12-10(7-9)3-1-2-4-13(16)17-12/h5-7H,1-4,8H2
InChIKeyHLOSEEOWALRPSO-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
6-acetyl-3,4-dihydrochromen-2-one
CID 14614729
methyl 7-(2-chloroacetyl)-9H-xanthene-2-carboxylate
CID 154096327
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851
7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
CID 115015562
2-(4-chlorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 61027612
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471
1-(3,4-dihydro-2H-chromen-6-yl)-3-(methylamino)propan-1-one
CID 82493834
2-chloro-1-(2,3-dihydro-1H-indol-5-yl)ethanone;hydrochloride
CID 56766314
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4-methylphenyl)ethanone
CID 61026711
2-chloro-1-(3H-indol-5-yl)ethanone
CID 140989277

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one?
The IUPAC name of 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one (CID 145166228) is 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one.
What is the SMILES notation for 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one?
The canonical SMILES for 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one is O=C1CCCCc2cc(C(=O)CCl)ccc2O1.
What is the InChIKey of 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one?
The InChIKey is HLOSEEOWALRPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-8-11(15)9-5-6-12-10(7-9)3-1-2-4-13(16)17-12/h5-7H,1-4,8H2.
What are the key properties of 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one?
8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one has a molecular weight of 252.70 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one is sourced from PubChem (CID 145166228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).