methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate

C8H8BrClO2 — CID 153339864

IUPACmethyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Br)CCC(Cl)=C1
InChIInChI=1S/C8H8BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h4H,2-3H2,1H3
InChIKeyAKTPVTKDZHZBCC-UHFFFAOYSA-N
MW251.51 g/mol
LogP2.72
Rot. Bonds1

About methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate

methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 153339864) has the molecular formula C8H8BrClO2 and a molecular weight of 251.51 g/mol. Its IUPAC name is methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate
PubChem CID153339864
Molecular FormulaC8H8BrClO2
Molecular Weight251.51 g/mol
Exact Mass249.94
IUPAC Namemethyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(Br)CCC(Cl)=C1
InChIInChI=1S/C8H8BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h4H,2-3H2,1H3
InChIKeyAKTPVTKDZHZBCC-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139638337
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CID 70565981
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
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methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
4-chloro-2-methoxycyclohexa-1,3-dien-1-ol
CID 153377966
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate
CID 160623773
methyl 7-bromo-5-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 171487907

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate (CID 153339864) is methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(Br)CCC(Cl)=C1.
What is the InChIKey of methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is AKTPVTKDZHZBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h4H,2-3H2,1H3.
What are the key properties of methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate?
methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 251.51 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 153339864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).