9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one

C10H9BrO2 — CID 82621992

IUPAC9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESO=C1CCOc2c(Br)cccc2C1
InChIInChI=1S/C10H9BrO2/c11-9-3-1-2-7-6-8(12)4-5-13-10(7)9/h1-3H,4-6H2
InChIKeyLMECGMNAZFHDQH-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.34
Rot. Bonds

About 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one

9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one (PubChem CID 82621992) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one.

Molecular Properties

Compound Name9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
PubChem CID82621992
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESO=C1CCOc2c(Br)cccc2C1
InChIInChI=1S/C10H9BrO2/c11-9-3-1-2-7-6-8(12)4-5-13-10(7)9/h1-3H,4-6H2
InChIKeyLMECGMNAZFHDQH-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one
CID 96743631
7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621990
9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43153232
3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 2725030
2a,5a,8a,13,16,19,22a,25a,28a,31a,33,34a,36,37a,39,53,56,59,62,65,68,82,85,88-tetracosaoxanonadecacyclo[108.28.1.111,120.121,90.131,100.141,70.151,80.05,138.07,12.020,25.027,32.040,45.047,52.069,74.076,81.089,94.096,101.0109,114.0116,121]tetratetracontahecta-a(1a),1(38a),2,4,7(12),8,9a(10a),10,11a(12a),13a(14a),16a(21a),17a(18a),19a(20a),20(25),21,23,27,29,31,40(45),41,43,47(52),48,50,69,71,73,76,78,80,89(94),90,92,96,98-hexatriacontaene
CID 101223802
9-bromo-2,5-dihydro-1-benzoxepine
CID 172833954
5-bromo-3,4-dihydroisochromen-1-one
CID 118407465
3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone
CID 101139016
(3R)-8-bromo-3,4-dihydro-2H-chromen-3-ol
CID 86338137
1-(2-bromophenyl)-1-(2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 114745158
1-(3-bromo-2-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 105053440
(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 107953818

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
The IUPAC name of 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one (CID 82621992) is 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one.
What is the SMILES notation for 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
The canonical SMILES for 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one is O=C1CCOc2c(Br)cccc2C1.
What is the InChIKey of 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
The InChIKey is LMECGMNAZFHDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-9-3-1-2-7-6-8(12)4-5-13-10(7)9/h1-3H,4-6H2.
What are the key properties of 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one?
9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one has a molecular weight of 241.08 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one is sourced from PubChem (CID 82621992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).