1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine

C12H15BrO2 — CID 20522970

IUPAC1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine
SMILESCOc1cccc2c1C(CBr)OCCC2
InChIInChI=1S/C12H15BrO2/c1-14-10-6-2-4-9-5-3-7-15-11(8-13)12(9)10/h2,4,6,11H,3,5,7-8H2,1H3
InChIKeyKBDVGHFSHUEQKH-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.09
Rot. Bonds2

About 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine

1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine (PubChem CID 20522970) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine.

Molecular Properties

Compound Name1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine
PubChem CID20522970
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine
SMILESCOc1cccc2c1C(CBr)OCCC2
InChIInChI=1S/C12H15BrO2/c1-14-10-6-2-4-9-5-3-7-15-11(8-13)12(9)10/h2,4,6,11H,3,5,7-8H2,1H3
InChIKeyKBDVGHFSHUEQKH-UHFFFAOYSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.09
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

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CID 105458034
(1S)-8-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 142637843
2-(8-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-ol
CID 105476138
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(3S)-5-methoxy-16-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-2,3-diol
CID 158553914
1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 54555454
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CID 67538348
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
2-(8-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4H-3,1-benzoxazine
CID 91599207
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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The IUPAC name of 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine (CID 20522970) is 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine.
What is the SMILES notation for 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The canonical SMILES for 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine is COc1cccc2c1C(CBr)OCCC2.
What is the InChIKey of 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The InChIKey is KBDVGHFSHUEQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-14-10-6-2-4-9-5-3-7-15-11(8-13)12(9)10/h2,4,6,11H,3,5,7-8H2,1H3.
What are the key properties of 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine?
1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine has a molecular weight of 271.15 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-9-methoxy-1,3,4,5-tetrahydro-2-benzoxepine is sourced from PubChem (CID 20522970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).