methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate

C13H11BrO4 — CID 139903769

IUPACmethyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1OC1CC3OC3C21
InChIInChI=1S/C13H11BrO4/c1-16-13(15)7-3-5(14)2-6-10-8(17-11(6)7)4-9-12(10)18-9/h2-3,8-10,12H,4H2,1H3
InChIKeyVVSGUMLHVRBSDS-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.25
Rot. Bonds1

About methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate

methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate (PubChem CID 139903769) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate
PubChem CID139903769
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Namemethyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1OC1CC3OC3C21
InChIInChI=1S/C13H11BrO4/c1-16-13(15)7-3-5(14)2-6-10-8(17-11(6)7)4-9-12(10)18-9/h2-3,8-10,12H,4H2,1H3
InChIKeyVVSGUMLHVRBSDS-UHFFFAOYSA-N
XLogP2.25
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate
CID 150301356
methyl 3-amino-5-bromo-2-iodobenzoate
CID 63022282
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
CID 168891078
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate
CID 139903794
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951

Frequently Asked Questions

What is the IUPAC name of methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate?
The IUPAC name of methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate (CID 139903769) is methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate.
What is the SMILES notation for methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate?
The canonical SMILES for methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate is COC(=O)c1cc(Br)cc2c1OC1CC3OC3C21.
What is the InChIKey of methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate?
The InChIKey is VVSGUMLHVRBSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-16-13(15)7-3-5(14)2-6-10-8(17-11(6)7)4-9-12(10)18-9/h2-3,8-10,12H,4H2,1H3.
What are the key properties of methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate?
methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate has a molecular weight of 311.13 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene-10-carboxylate is sourced from PubChem (CID 139903769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).