8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane

C10H11BrClNO — CID 142375509

IUPAC8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane
SMILESBrc1ccc2c(c1)OCCN=C2.CCl
InChIInChI=1S/C9H8BrNO.CH3Cl/c10-8-2-1-7-6-11-3-4-12-9(7)5-8;1-2/h1-2,5-6H,3-4H2;1H3
InChIKeyMCKJJUFLNBBOCZ-UHFFFAOYSA-N
MW276.56 g/mol
LogP3.12
Rot. Bonds

About 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane

8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane (PubChem CID 142375509) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane.

Molecular Properties

Compound Name8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane
PubChem CID142375509
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane
SMILESBrc1ccc2c(c1)OCCN=C2.CCl
InChIInChI=1S/C9H8BrNO.CH3Cl/c10-8-2-1-7-6-11-3-4-12-9(7)5-8;1-2/h1-2,5-6H,3-4H2;1H3
InChIKeyMCKJJUFLNBBOCZ-UHFFFAOYSA-N
XLogP3.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.12
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

6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene
CID 16711319
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336
(7-bromo-2,3-dihydro-1,4-benzoxazepin-5-yl)hydrazine
CID 71150596
7'-bromospiro[1,3-dioxolane-2,4'-2,3-dihydrochromene]
CID 18996063
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
7-bromo-4,4-dimethyl-3H-isoquinoline
CID 22626860
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
(4R)-7-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844840
7-bromo-4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazine
CID 134282335
[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]oxy-tert-butyl-dimethylsilane
CID 125117332

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane?
The IUPAC name of 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane (CID 142375509) is 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane.
What is the SMILES notation for 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane?
The canonical SMILES for 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane is Brc1ccc2c(c1)OCCN=C2.CCl.
What is the InChIKey of 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane?
The InChIKey is MCKJJUFLNBBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO.CH3Cl/c10-8-2-1-7-6-11-3-4-12-9(7)5-8;1-2/h1-2,5-6H,3-4H2;1H3.
What are the key properties of 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane?
8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane has a molecular weight of 276.56 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3-dihydro-1,4-benzoxazepine;chloromethane is sourced from PubChem (CID 142375509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).