methyl 2,5-dihydro-1-benzoxepine-9-carboxylate

C12H12O3 — CID 45043281

IUPACmethyl 2,5-dihydro-1-benzoxepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1OCC=CC2
InChIInChI=1S/C12H12O3/c1-14-12(13)10-7-4-6-9-5-2-3-8-15-11(9)10/h2-4,6-7H,5,8H2,1H3
InChIKeyORZALEUPIWMYEQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.96
Rot. Bonds1

About methyl 2,5-dihydro-1-benzoxepine-9-carboxylate

methyl 2,5-dihydro-1-benzoxepine-9-carboxylate (PubChem CID 45043281) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 2,5-dihydro-1-benzoxepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dihydro-1-benzoxepine-9-carboxylate
PubChem CID45043281
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 2,5-dihydro-1-benzoxepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1OCC=CC2
InChIInChI=1S/C12H12O3/c1-14-12(13)10-7-4-6-9-5-2-3-8-15-11(9)10/h2-4,6-7H,5,8H2,1H3
InChIKeyORZALEUPIWMYEQ-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,5-dihydro-1-benzoxepine-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2H-1,5-benzodioxepine-6-carboxylate
CID 142276664
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
methyl 5-chloro-2H-chromene-8-carboxylate
CID 47003519
methyl 2-acetamido-2,3-dihydro-1-benzofuran-7-carboxylate
CID 141354463
methyl 4-oxo-2,3-dihydrochromene-8-carboxylate
CID 122362508
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 141404727
methyl 1,4-benzodioxine-5-carboxylate
CID 15380893
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 59153391
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydro-1-benzoxepine-9-carboxylate?
The IUPAC name of methyl 2,5-dihydro-1-benzoxepine-9-carboxylate (CID 45043281) is methyl 2,5-dihydro-1-benzoxepine-9-carboxylate.
What is the SMILES notation for methyl 2,5-dihydro-1-benzoxepine-9-carboxylate?
The canonical SMILES for methyl 2,5-dihydro-1-benzoxepine-9-carboxylate is COC(=O)c1cccc2c1OCC=CC2.
What is the InChIKey of methyl 2,5-dihydro-1-benzoxepine-9-carboxylate?
The InChIKey is ORZALEUPIWMYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-14-12(13)10-7-4-6-9-5-2-3-8-15-11(9)10/h2-4,6-7H,5,8H2,1H3.
What are the key properties of methyl 2,5-dihydro-1-benzoxepine-9-carboxylate?
methyl 2,5-dihydro-1-benzoxepine-9-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydro-1-benzoxepine-9-carboxylate is sourced from PubChem (CID 45043281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).