2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde

C14H16O2 — CID 18787409

IUPAC2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde
SMILESO=CC1CC1c1cccc2c1CCCCO2
InChIInChI=1S/C14H16O2/c15-9-10-8-13(10)11-5-3-6-14-12(11)4-1-2-7-16-14/h3,5-6,9-10,13H,1-2,4,7-8H2
InChIKeyRHJFFJPRKJWPCV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.70
Rot. Bonds2

About 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde

2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde (PubChem CID 18787409) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde
PubChem CID18787409
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde
SMILESO=CC1CC1c1cccc2c1CCCCO2
InChIInChI=1S/C14H16O2/c15-9-10-8-13(10)11-5-3-6-14-12(11)4-1-2-7-16-14/h3,5-6,9-10,13H,1-2,4,7-8H2
InChIKeyRHJFFJPRKJWPCV-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde (CID 18787409) is 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde is O=CC1CC1c1cccc2c1CCCCO2.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde?
The InChIKey is RHJFFJPRKJWPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c15-9-10-8-13(10)11-5-3-6-14-12(11)4-1-2-7-16-14/h3,5-6,9-10,13H,1-2,4,7-8H2.
What are the key properties of 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde?
2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1-benzoxepin-6-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 18787409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).