methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate

C9H11ClO4 — CID 172735588

IUPACmethyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(OCl)C=C1
InChIInChI=1S/C9H11ClO4/c1-12-8(11)7-3-5-9(13-2,14-10)6-4-7/h3-5H,6H2,1-2H3
InChIKeyIJSCCLFARHMPDL-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.56
Rot. Bonds3

About methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate

methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 172735588) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID172735588
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Namemethyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(OCl)C=C1
InChIInChI=1S/C9H11ClO4/c1-12-8(11)7-3-5-9(13-2,14-10)6-4-7/h3-5H,6H2,1-2H3
InChIKeyIJSCCLFARHMPDL-UHFFFAOYSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 172735588) is methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(OC)(OCl)C=C1.
What is the InChIKey of methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IJSCCLFARHMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4/c1-12-8(11)7-3-5-9(13-2,14-10)6-4-7/h3-5H,6H2,1-2H3.
What are the key properties of methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?
methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 218.64 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 172735588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).