ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate

C13H13ClO4 — CID 70121974

IUPACethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1CCOc2c(Cl)cccc2C1=O
InChIInChI=1S/C13H13ClO4/c1-2-17-13(16)9-6-7-18-12-8(11(9)15)4-3-5-10(12)14/h3-5,9H,2,6-7H2,1H3
InChIKeyRNLGODCSFJCCQN-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.48
Rot. Bonds2

About ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate

ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate (PubChem CID 70121974) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
PubChem CID70121974
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1CCOc2c(Cl)cccc2C1=O
InChIInChI=1S/C13H13ClO4/c1-2-17-13(16)9-6-7-18-12-8(11(9)15)4-3-5-10(12)14/h3-5,9H,2,6-7H2,1H3
InChIKeyRNLGODCSFJCCQN-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate (CID 70121974) is ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate is CCOC(=O)C1CCOc2c(Cl)cccc2C1=O.
What is the InChIKey of ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The InChIKey is RNLGODCSFJCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-2-17-13(16)9-6-7-18-12-8(11(9)15)4-3-5-10(12)14/h3-5,9H,2,6-7H2,1H3.
What are the key properties of ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 70121974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).