5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine

C12H14Cl2O3 — CID 62737501

IUPAC5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1cc(Cl)c2c(c1OC)C(Cl)COCC2
InChIInChI=1S/C12H14Cl2O3/c1-15-10-5-8(13)7-3-4-17-6-9(14)11(7)12(10)16-2/h5,9H,3-4,6H2,1-2H3
InChIKeyZDSWDSHOWWJTNP-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.21
Rot. Bonds2

About 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine

5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62737501) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62737501
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1cc(Cl)c2c(c1OC)C(Cl)COCC2
InChIInChI=1S/C12H14Cl2O3/c1-15-10-5-8(13)7-3-4-17-6-9(14)11(7)12(10)16-2/h5,9H,3-4,6H2,1-2H3
InChIKeyZDSWDSHOWWJTNP-UHFFFAOYSA-N
XLogP3.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine 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

5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 65433778
5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735648
1-chloro-7,8-dimethoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 62735651
N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62735437
5-bromo-1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 55223851
1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62942783
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol
CID 63563606
(3-chloro-4,5-dimethoxyphenyl)-(oxan-3-yl)methanone
CID 107135869
2-(6-chloro-2,3,4-trimethoxyphenyl)morpholine
CID 117464374
6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735459

Frequently Asked Questions

What is the IUPAC name of 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine (CID 62737501) is 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine is COc1cc(Cl)c2c(c1OC)C(Cl)COCC2.
What is the InChIKey of 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is ZDSWDSHOWWJTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-15-10-5-8(13)7-3-4-17-6-9(14)11(7)12(10)16-2/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 277.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62737501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).