7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H16BrClO2 — CID 81111855

IUPAC7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1ccc(Br)c(C(Cl)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H16BrClO2/c1-11-3-5-14(18)13(9-11)17(19)12-4-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyJARNKEVZQYUZJG-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.25
Rot. Bonds2

About 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 81111855) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID81111855
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1ccc(Br)c(C(Cl)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H16BrClO2/c1-11-3-5-14(18)13(9-11)17(19)12-4-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyJARNKEVZQYUZJG-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.25
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

7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
[(2-bromo-5-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105301067
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
1-bromo-2-[chloro-(3,4-dichlorophenyl)methyl]-4-methylbenzene
CID 81111875
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085543
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 107991454

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 81111855) is 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1ccc(Br)c(C(Cl)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is JARNKEVZQYUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-11-3-5-14(18)13(9-11)17(19)12-4-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8H2,1H3.
What are the key properties of 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 367.67 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 81111855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).