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

C12H15ClO2 — CID 62735648

IUPAC5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1ccc(C)c2c1CCOCC2Cl
InChIInChI=1S/C12H15ClO2/c1-8-3-4-11(14-2)9-5-6-15-7-10(13)12(8)9/h3-4,10H,5-7H2,1-2H3
InChIKeyTUTVIEHEDMJCFL-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.86
Rot. Bonds1

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

5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62735648) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62735648
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1ccc(C)c2c1CCOCC2Cl
InChIInChI=1S/C12H15ClO2/c1-8-3-4-11(14-2)9-5-6-15-7-10(13)12(8)9/h3-4,10H,5-7H2,1-2H3
InChIKeyTUTVIEHEDMJCFL-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.86
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

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-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 62735461
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
1-chloro-4,7-dimethoxy-2,3-dihydro-1H-indene
CID 61383826
6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 65433390
1,8-dichloro-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 104546666
4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 104546674
(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
CID 167913171
5-bromo-1-methoxy-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 63513368
N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62735437

Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine (CID 62735648) is 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine is COc1ccc(C)c2c1CCOCC2Cl.
What is the InChIKey of 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is TUTVIEHEDMJCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-3-4-11(14-2)9-5-6-15-7-10(13)12(8)9/h3-4,10H,5-7H2,1-2H3.
What are the key properties of 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 226.70 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62735648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).