(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one

C12H11BrO3 — CID 82249490

IUPAC(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
SMILESCO/C=C1/CCOc2cc(Br)ccc2C1=O
InChIInChI=1S/C12H11BrO3/c1-15-7-8-4-5-16-11-6-9(13)2-3-10(11)12(8)14/h2-3,6-7H,4-5H2,1H3/b8-7-
InChIKeyDGIVCOUMXQLXJP-FPLPWBNLSA-N
MW283.12 g/mol
LogP2.94
Rot. Bonds1

About (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one

(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 82249490) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
PubChem CID82249490
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
SMILESCO/C=C1/CCOc2cc(Br)ccc2C1=O
InChIInChI=1S/C12H11BrO3/c1-15-7-8-4-5-16-11-6-9(13)2-3-10(11)12(8)14/h2-3,6-7H,4-5H2,1H3/b8-7-
InChIKeyDGIVCOUMXQLXJP-FPLPWBNLSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one (CID 82249490) is (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one is CO/C=C1/CCOc2cc(Br)ccc2C1=O.
What is the InChIKey of (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is DGIVCOUMXQLXJP-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-15-7-8-4-5-16-11-6-9(13)2-3-10(11)12(8)14/h2-3,6-7H,4-5H2,1H3/b8-7-.
What are the key properties of (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one?
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 283.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 82249490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).