2,3-dihydro-1-benzoxepine-4-carbaldehyde

C11H10O2 — CID 18185267

IUPAC2,3-dihydro-1-benzoxepine-4-carbaldehyde
SMILESO=CC1=Cc2ccccc2OCC1
InChIInChI=1S/C11H10O2/c12-8-9-5-6-13-11-4-2-1-3-10(11)7-9/h1-4,7-8H,5-6H2
InChIKeyYCEBXZHNEXMIKH-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.05
Rot. Bonds1

About 2,3-dihydro-1-benzoxepine-4-carbaldehyde

2,3-dihydro-1-benzoxepine-4-carbaldehyde (PubChem CID 18185267) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2,3-dihydro-1-benzoxepine-4-carbaldehyde.

Molecular Properties

Compound Name2,3-dihydro-1-benzoxepine-4-carbaldehyde
PubChem CID18185267
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name2,3-dihydro-1-benzoxepine-4-carbaldehyde
SMILESO=CC1=Cc2ccccc2OCC1
InChIInChI=1S/C11H10O2/c12-8-9-5-6-13-11-4-2-1-3-10(11)7-9/h1-4,7-8H,5-6H2
InChIKeyYCEBXZHNEXMIKH-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The IUPAC name of 2,3-dihydro-1-benzoxepine-4-carbaldehyde (CID 18185267) is 2,3-dihydro-1-benzoxepine-4-carbaldehyde.
What is the SMILES notation for 2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The canonical SMILES for 2,3-dihydro-1-benzoxepine-4-carbaldehyde is O=CC1=Cc2ccccc2OCC1.
What is the InChIKey of 2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The InChIKey is YCEBXZHNEXMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c12-8-9-5-6-13-11-4-2-1-3-10(11)7-9/h1-4,7-8H,5-6H2.
What are the key properties of 2,3-dihydro-1-benzoxepine-4-carbaldehyde?
2,3-dihydro-1-benzoxepine-4-carbaldehyde has a molecular weight of 174.20 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzoxepine-4-carbaldehyde is sourced from PubChem (CID 18185267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).