8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine

C12H13BrO — CID 126701018

IUPAC8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine
SMILESC=c1cc(Br)cc2c1=C(C)CCCO2
InChIInChI=1S/C12H13BrO/c1-8-4-3-5-14-11-7-10(13)6-9(2)12(8)11/h6-7H,2-5H2,1H3
InChIKeyYIWVWHBDNIMQKR-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.20
Rot. Bonds

About 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine

8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine (PubChem CID 126701018) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine.

Molecular Properties

Compound Name8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine
PubChem CID126701018
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine
SMILESC=c1cc(Br)cc2c1=C(C)CCCO2
InChIInChI=1S/C12H13BrO/c1-8-4-3-5-14-11-7-10(13)6-9(2)12(8)11/h6-7H,2-5H2,1H3
InChIKeyYIWVWHBDNIMQKR-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine?
The IUPAC name of 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine (CID 126701018) is 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine.
What is the SMILES notation for 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine?
The canonical SMILES for 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine is C=c1cc(Br)cc2c1=C(C)CCCO2.
What is the InChIKey of 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine?
The InChIKey is YIWVWHBDNIMQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-8-4-3-5-14-11-7-10(13)6-9(2)12(8)11/h6-7H,2-5H2,1H3.
What are the key properties of 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine?
8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine has a molecular weight of 253.14 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-methyl-6-methylidene-3,4-dihydro-2H-1-benzoxepine is sourced from PubChem (CID 126701018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).