2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one

C10H9ClO2 — CID 15851366

IUPAC2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1CCC(Cl)Oc2ccccc21
InChIInChI=1S/C10H9ClO2/c11-10-6-5-8(12)7-3-1-2-4-9(7)13-10/h1-4,10H,5-6H2
InChIKeyXVTJGNSFLRMNDC-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.61
Rot. Bonds

About 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one

2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 15851366) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID15851366
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1CCC(Cl)Oc2ccccc21
InChIInChI=1S/C10H9ClO2/c11-10-6-5-8(12)7-3-1-2-4-9(7)13-10/h1-4,10H,5-6H2
InChIKeyXVTJGNSFLRMNDC-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-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-(ethylamino)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70565657
2-cyclopropyl-2,3-dihydrochromen-4-one
CID 114671469
ethane;2-methyl-2,3-dihydrochromen-4-one
CID 142100013
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
1,2,2a,8a-tetrahydrocyclobuta[b]chromen-8-one
CID 86154026
[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite
CID 21276850
2-(3-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 114671437
2-benzyl-2,3-dihydrochromen-4-one
CID 14773508
(1S)-4-oxo-2,3-dihydro-1H-naphthalene-1-carbonyl chloride
CID 129384217
(4S)-4-(2-methylphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 129258085
2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 2802466

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one (CID 15851366) is 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one is O=C1CCC(Cl)Oc2ccccc21.
What is the InChIKey of 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is XVTJGNSFLRMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-10-6-5-8(12)7-3-1-2-4-9(7)13-10/h1-4,10H,5-6H2.
What are the key properties of 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 196.63 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 15851366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).