methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate

C12H11BrO3 — CID 22990005

IUPACmethyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(Br)ccc2OCC1
InChIInChI=1S/C12H11BrO3/c1-15-12(14)8-4-5-16-11-3-2-10(13)7-9(11)6-8/h2-3,6-7H,4-5H2,1H3
InChIKeyOTTLBWITULRWGD-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.79
Rot. Bonds1

About methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate

methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 22990005) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID22990005
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Namemethyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(Br)ccc2OCC1
InChIInChI=1S/C12H11BrO3/c1-15-12(14)8-4-5-16-11-3-2-10(13)7-9(11)6-8/h2-3,6-7H,4-5H2,1H3
InChIKeyOTTLBWITULRWGD-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 22990005) is methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate is COC(=O)C1=Cc2cc(Br)ccc2OCC1.
What is the InChIKey of methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is OTTLBWITULRWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-15-12(14)8-4-5-16-11-3-2-10(13)7-9(11)6-8/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate?
methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 22990005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).