methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate

C12H4Br6O2 — CID 154130887

IUPACmethyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate
SMILESCOC(=O)c1c(Br)c(Br)c(Br)c2c(Br)c(Br)c(Br)cc12
InChIInChI=1S/C12H4Br6O2/c1-20-12(19)6-3-2-4(13)7(14)8(15)5(3)9(16)11(18)10(6)17/h2H,1H3
InChIKeyPOAXAPIPDSXIJD-UHFFFAOYSA-N
MW659.59 g/mol
LogP7.20
Rot. Bonds1

About methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate

methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate (PubChem CID 154130887) has the molecular formula C12H4Br6O2 and a molecular weight of 659.59 g/mol. Its IUPAC name is methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate
PubChem CID154130887
Molecular FormulaC12H4Br6O2
Molecular Weight659.59 g/mol
Exact Mass653.53
IUPAC Namemethyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate
SMILESCOC(=O)c1c(Br)c(Br)c(Br)c2c(Br)c(Br)c(Br)cc12
InChIInChI=1S/C12H4Br6O2/c1-20-12(19)6-3-2-4(13)7(14)8(15)5(3)9(16)11(18)10(6)17/h2H,1H3
InChIKeyPOAXAPIPDSXIJD-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.59
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate
CID 177175663
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
methyl 5-bromo-1H-indole-4-carboxylate
CID 71045794

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate?
The IUPAC name of methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate (CID 154130887) is methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate.
What is the SMILES notation for methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate?
The canonical SMILES for methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate is COC(=O)c1c(Br)c(Br)c(Br)c2c(Br)c(Br)c(Br)cc12.
What is the InChIKey of methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate?
The InChIKey is POAXAPIPDSXIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br6O2/c1-20-12(19)6-3-2-4(13)7(14)8(15)5(3)9(16)11(18)10(6)17/h2H,1H3.
What are the key properties of methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate?
methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate has a molecular weight of 659.59 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5,6,7-hexabromonaphthalene-1-carboxylate is sourced from PubChem (CID 154130887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).