2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone

C12H13ClO2 — CID 82242395

IUPAC2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
SMILESO=C(CCl)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C12H13ClO2/c13-8-11(14)9-4-5-12-10(7-9)3-1-2-6-15-12/h4-5,7H,1-3,6,8H2
InChIKeyXOZRQBRQGVSIFH-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.82
Rot. Bonds2

About 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone

2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone (PubChem CID 82242395) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
PubChem CID82242395
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
SMILESO=C(CCl)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C12H13ClO2/c13-8-11(14)9-4-5-12-10(7-9)3-1-2-6-15-12/h4-5,7H,1-3,6,8H2
InChIKeyXOZRQBRQGVSIFH-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
CID 145166228
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
2-(4-chlorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 61027612
1-(3,4-dihydro-2H-chromen-6-yl)-3-(methylamino)propan-1-one
CID 82493834
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4-methylphenyl)ethanone
CID 61026711
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
[3-(3,4-dihydro-2H-chromen-6-yl)-3-oxopropyl]-dimethylazanium
CID 7214406
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)-2-(2,5-dimethylphenyl)ethanone
CID 63492348
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethanone
CID 116826329

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone (CID 82242395) is 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone is O=C(CCl)c1ccc2c(c1)CCCCO2.
What is the InChIKey of 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
The InChIKey is XOZRQBRQGVSIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c13-8-11(14)9-4-5-12-10(7-9)3-1-2-6-15-12/h4-5,7H,1-3,6,8H2.
What are the key properties of 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone?
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone has a molecular weight of 224.69 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone is sourced from PubChem (CID 82242395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).