methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate

C12H10Cl2O3 — CID 58775946

IUPACmethyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(Cl)c(Cl)cc2OCC1
InChIInChI=1S/C12H10Cl2O3/c1-16-12(15)7-2-3-17-11-6-10(14)9(13)5-8(11)4-7/h4-6H,2-3H2,1H3
InChIKeySOQLJFUEBFUEKS-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.33
Rot. Bonds1

About methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate

methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 58775946) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID58775946
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Namemethyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCOC(=O)C1=Cc2cc(Cl)c(Cl)cc2OCC1
InChIInChI=1S/C12H10Cl2O3/c1-16-12(15)7-2-3-17-11-6-10(14)9(13)5-8(11)4-7/h4-6H,2-3H2,1H3
InChIKeySOQLJFUEBFUEKS-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 22990005
methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride
CID 23045009
methyl 6-hydroxy-2H-chromene-3-carboxylate
CID 162712930
2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium
CID 25267029
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 70073366
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 170045127
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329
methyl 6-chloro-1H-indene-2-carboxylate
CID 115026155
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 58775946) is methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate is COC(=O)C1=Cc2cc(Cl)c(Cl)cc2OCC1.
What is the InChIKey of methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is SOQLJFUEBFUEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-16-12(15)7-2-3-17-11-6-10(14)9(13)5-8(11)4-7/h4-6H,2-3H2,1H3.
What are the key properties of methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate?
methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 273.12 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 58775946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).