8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde

C14H15BrO2 — CID 18406101

IUPAC8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde
SMILESC=CCC1(C=O)CCCOc2cc(Br)ccc21
InChIInChI=1S/C14H15BrO2/c1-2-6-14(10-16)7-3-8-17-13-9-11(15)4-5-12(13)14/h2,4-5,9-10H,1,3,6-8H2
InChIKeyNXCAFKJJNAIUQI-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.63
Rot. Bonds3

About 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde

8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde (PubChem CID 18406101) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde.

Molecular Properties

Compound Name8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde
PubChem CID18406101
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde
SMILESC=CCC1(C=O)CCCOc2cc(Br)ccc21
InChIInChI=1S/C14H15BrO2/c1-2-6-14(10-16)7-3-8-17-13-9-11(15)4-5-12(13)14/h2,4-5,9-10H,1,3,6-8H2
InChIKeyNXCAFKJJNAIUQI-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde?
The IUPAC name of 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde (CID 18406101) is 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde.
What is the SMILES notation for 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde?
The canonical SMILES for 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde is C=CCC1(C=O)CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde?
The InChIKey is NXCAFKJJNAIUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-2-6-14(10-16)7-3-8-17-13-9-11(15)4-5-12(13)14/h2,4-5,9-10H,1,3,6-8H2.
What are the key properties of 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde?
8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde has a molecular weight of 295.18 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-prop-2-enyl-3,4-dihydro-2H-1-benzoxepine-5-carbaldehyde is sourced from PubChem (CID 18406101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).