methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate

C19H12BrFO4 — CID 165178870

IUPACmethyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2c(F)cccc2Br)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H12BrFO4/c1-25-18(24)15-14(13-11(20)7-4-8-12(13)21)19(15)16(22)9-5-2-3-6-10(9)17(19)23/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyRBCBAIFXGBEFFR-LSDHHAIUSA-N
MW403.20 g/mol
LogP3.54
Rot. Bonds2

About methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate

methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate (PubChem CID 165178870) has the molecular formula C19H12BrFO4 and a molecular weight of 403.20 g/mol. Its IUPAC name is methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
PubChem CID165178870
Molecular FormulaC19H12BrFO4
Molecular Weight403.20 g/mol
Exact Mass401.99
IUPAC Namemethyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2c(F)cccc2Br)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H12BrFO4/c1-25-18(24)15-14(13-11(20)7-4-8-12(13)21)19(15)16(22)9-5-2-3-6-10(9)17(19)23/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyRBCBAIFXGBEFFR-LSDHHAIUSA-N
XLogP3.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
The IUPAC name of methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate (CID 165178870) is methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate.
What is the SMILES notation for methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
The canonical SMILES for methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate is COC(=O)[C@H]1[C@H](c2c(F)cccc2Br)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
The InChIKey is RBCBAIFXGBEFFR-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H12BrFO4/c1-25-18(24)15-14(13-11(20)7-4-8-12(13)21)19(15)16(22)9-5-2-3-6-10(9)17(19)23/h2-8,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate has a molecular weight of 403.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-3-(2-bromo-6-fluorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate is sourced from PubChem (CID 165178870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).