2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one

C13H15ClO3 — CID 82254837

IUPAC2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
SMILESCCC(Cl)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15ClO3/c1-2-10(14)13(15)9-4-5-11-12(8-9)17-7-3-6-16-11/h4-5,8,10H,2-3,6-7H2,1H3
InChIKeyKLZRYHTTWUKZJM-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.05
Rot. Bonds3

About 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one

2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one (PubChem CID 82254837) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
PubChem CID82254837
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
SMILESCCC(Cl)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15ClO3/c1-2-10(14)13(15)9-4-5-11-12(8-9)17-7-3-6-16-11/h4-5,8,10H,2-3,6-7H2,1H3
InChIKeyKLZRYHTTWUKZJM-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethoxypropan-1-one
CID 64540674
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one?
The IUPAC name of 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one (CID 82254837) is 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one?
The canonical SMILES for 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one is CCC(Cl)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one?
The InChIKey is KLZRYHTTWUKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-10(14)13(15)9-4-5-11-12(8-9)17-7-3-6-16-11/h4-5,8,10H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one?
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one has a molecular weight of 254.71 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one is sourced from PubChem (CID 82254837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).