dimethyl 3,6-dibromofluorene-9,9-dicarboxylate

C17H12Br2O4 — CID 139293216

IUPACdimethyl 3,6-dibromofluorene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccc(Br)cc2-c2cc(Br)ccc21
InChIInChI=1S/C17H12Br2O4/c1-22-15(20)17(16(21)23-2)13-5-3-9(18)7-11(13)12-8-10(19)4-6-14(12)17/h3-8H,1-2H3
InChIKeyRTDZLDCXOZHPBR-UHFFFAOYSA-N
MW440.09 g/mol
LogP3.82
Rot. Bonds2

About dimethyl 3,6-dibromofluorene-9,9-dicarboxylate

dimethyl 3,6-dibromofluorene-9,9-dicarboxylate (PubChem CID 139293216) has the molecular formula C17H12Br2O4 and a molecular weight of 440.09 g/mol. Its IUPAC name is dimethyl 3,6-dibromofluorene-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,6-dibromofluorene-9,9-dicarboxylate
PubChem CID139293216
Molecular FormulaC17H12Br2O4
Molecular Weight440.09 g/mol
Exact Mass437.91
IUPAC Namedimethyl 3,6-dibromofluorene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)c2ccc(Br)cc2-c2cc(Br)ccc21
InChIInChI=1S/C17H12Br2O4/c1-22-15(20)17(16(21)23-2)13-5-3-9(18)7-11(13)12-8-10(19)4-6-14(12)17/h3-8H,1-2H3
InChIKeyRTDZLDCXOZHPBR-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
3,6-dibromo-9-hydroxyfluorene-9-carboxylic acid
CID 99966184
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
methyl (2R)-2-amino-7-bromo-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 58466875
methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate
CID 138979900
methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547389
methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 98468946
methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate
CID 155973059
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,6-dibromofluorene-9,9-dicarboxylate?
The IUPAC name of dimethyl 3,6-dibromofluorene-9,9-dicarboxylate (CID 139293216) is dimethyl 3,6-dibromofluorene-9,9-dicarboxylate.
What is the SMILES notation for dimethyl 3,6-dibromofluorene-9,9-dicarboxylate?
The canonical SMILES for dimethyl 3,6-dibromofluorene-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)c2ccc(Br)cc2-c2cc(Br)ccc21.
What is the InChIKey of dimethyl 3,6-dibromofluorene-9,9-dicarboxylate?
The InChIKey is RTDZLDCXOZHPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O4/c1-22-15(20)17(16(21)23-2)13-5-3-9(18)7-11(13)12-8-10(19)4-6-14(12)17/h3-8H,1-2H3.
What are the key properties of dimethyl 3,6-dibromofluorene-9,9-dicarboxylate?
dimethyl 3,6-dibromofluorene-9,9-dicarboxylate has a molecular weight of 440.09 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,6-dibromofluorene-9,9-dicarboxylate is sourced from PubChem (CID 139293216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).