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

C12H15ClO3 — CID 62737870

IUPAC5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1ccc(OC)c2c1CCOCC2Cl
InChIInChI=1S/C12H15ClO3/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4,9H,5-7H2,1-2H3
InChIKeyVDTNOKDGIFABJG-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.56
Rot. Bonds2

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

5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62737870) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62737870
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1ccc(OC)c2c1CCOCC2Cl
InChIInChI=1S/C12H15ClO3/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4,9H,5-7H2,1-2H3
InChIKeyVDTNOKDGIFABJG-UHFFFAOYSA-N
XLogP2.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735648
6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 65433778
1-chloro-4,7-dimethoxy-2,3-dihydro-1H-indene
CID 61383826
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737501
6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735459
5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 62735461
4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 104546674
1,8-dichloro-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 104546666
6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 65433390
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 62729703
(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
CID 167913171
(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 104546659

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine (CID 62737870) is 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine is COc1ccc(OC)c2c1CCOCC2Cl.
What is the InChIKey of 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is VDTNOKDGIFABJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-14-10-3-4-11(15-2)12-8(10)5-6-16-7-9(12)13/h3-4,9H,5-7H2,1-2H3.
What are the key properties of 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 242.70 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62737870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).