methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate

C12H12Cl2O4 — CID 68510376

IUPACmethyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Cl)c(Cl)cc2C1O
InChIInChI=1S/C12H12Cl2O4/c1-17-12(16)6-2-3-18-10-5-9(14)8(13)4-7(10)11(6)15/h4-6,11,15H,2-3H2,1H3
InChIKeyJMMMZQOAIVIYOW-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.60
Rot. Bonds1

About methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate

methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate (PubChem CID 68510376) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
PubChem CID68510376
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Namemethyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Cl)c(Cl)cc2C1O
InChIInChI=1S/C12H12Cl2O4/c1-17-12(16)6-2-3-18-10-5-9(14)8(13)4-7(10)11(6)15/h4-6,11,15H,2-3H2,1H3
InChIKeyJMMMZQOAIVIYOW-UHFFFAOYSA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
The IUPAC name of methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate (CID 68510376) is methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate is COC(=O)C1CCOc2cc(Cl)c(Cl)cc2C1O.
What is the InChIKey of methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
The InChIKey is JMMMZQOAIVIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-17-12(16)6-2-3-18-10-5-9(14)8(13)4-7(10)11(6)15/h4-6,11,15H,2-3H2,1H3.
What are the key properties of methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate?
methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate has a molecular weight of 291.13 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dichloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 68510376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).