methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate

C8H8Cl2O3 — CID 139905906

IUPACmethyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)CC(O)(Cl)C=C1
InChIInChI=1S/C8H8Cl2O3/c1-13-7(11)5-2-3-8(10,12)4-6(5)9/h2-3,12H,4H2,1H3
InChIKeyZGRUIIXVHDUOOA-UHFFFAOYSA-N
MW223.05 g/mol
LogP1.54
Rot. Bonds1

About methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate

methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 139905906) has the molecular formula C8H8Cl2O3 and a molecular weight of 223.05 g/mol. Its IUPAC name is methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate
PubChem CID139905906
Molecular FormulaC8H8Cl2O3
Molecular Weight223.05 g/mol
Exact Mass221.99
IUPAC Namemethyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)CC(O)(Cl)C=C1
InChIInChI=1S/C8H8Cl2O3/c1-13-7(11)5-2-3-8(10,12)4-6(5)9/h2-3,12H,4H2,1H3
InChIKeyZGRUIIXVHDUOOA-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate (CID 139905906) is methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(Cl)CC(O)(Cl)C=C1.
What is the InChIKey of methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ZGRUIIXVHDUOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3/c1-13-7(11)5-2-3-8(10,12)4-6(5)9/h2-3,12H,4H2,1H3.
What are the key properties of methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 223.05 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-4-hydroxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 139905906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).