5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine

C14H19BrO3 — CID 62735463

IUPAC5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCCOc1cc2c(cc1OCC)C(Br)COCC2
InChIInChI=1S/C14H19BrO3/c1-3-17-13-7-10-5-6-16-9-12(15)11(10)8-14(13)18-4-2/h7-8,12H,3-6,9H2,1-2H3
InChIKeyNMNUDNDEGZVQLY-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.49
Rot. Bonds4

About 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine

5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62735463) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62735463
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCCOc1cc2c(cc1OCC)C(Br)COCC2
InChIInChI=1S/C14H19BrO3/c1-3-17-13-7-10-5-6-16-9-12(15)11(10)8-14(13)18-4-2/h7-8,12H,3-6,9H2,1-2H3
InChIKeyNMNUDNDEGZVQLY-UHFFFAOYSA-N
XLogP3.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.49
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-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62736375
5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737114
(1S)-6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7157327
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
6,7-diethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109039
6,7-diethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027305
2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
CID 102586513
3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane
CID 63557577
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine (CID 62735463) is 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine is CCOc1cc2c(cc1OCC)C(Br)COCC2.
What is the InChIKey of 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is NMNUDNDEGZVQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-3-17-13-7-10-5-6-16-9-12(15)11(10)8-14(13)18-4-2/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 315.21 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,8-diethoxy-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62735463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).