methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate

C10H8Br2O2 — CID 11023628

IUPACmethyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
SMILESCOC(=O)c1cccc2c1[C@@H](Br)[C@@H]2Br
InChIInChI=1S/C10H8Br2O2/c1-14-10(13)6-4-2-3-5-7(6)9(12)8(5)11/h2-4,8-9H,1H3/t8-,9-/m1/s1
InChIKeyLTEPFWFWHJOFCW-RKDXNWHRSA-N
MW319.98 g/mol
LogP3.36
Rot. Bonds1

About methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate

methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate (PubChem CID 11023628) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
PubChem CID11023628
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Namemethyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
SMILESCOC(=O)c1cccc2c1[C@@H](Br)[C@@H]2Br
InChIInChI=1S/C10H8Br2O2/c1-14-10(13)6-4-2-3-5-7(6)9(12)8(5)11/h2-4,8-9H,1H3/t8-,9-/m1/s1
InChIKeyLTEPFWFWHJOFCW-RKDXNWHRSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate with MolForge

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Related Compounds

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CID 5171012
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CID 156768354
methyl (1R)-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 124673429
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl 2-cyclobutyl-3-iodobenzoate
CID 175864444
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 170901933
methyl (1S)-1-amino-2,3-dihydro-1H-indene-4-carboxylate
CID 59505387

Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
The IUPAC name of methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate (CID 11023628) is methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate.
What is the SMILES notation for methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
The canonical SMILES for methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate is COC(=O)c1cccc2c1[C@@H](Br)[C@@H]2Br.
What is the InChIKey of methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
The InChIKey is LTEPFWFWHJOFCW-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H8Br2O2/c1-14-10(13)6-4-2-3-5-7(6)9(12)8(5)11/h2-4,8-9H,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate?
methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate has a molecular weight of 319.98 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate is sourced from PubChem (CID 11023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).