methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate

C19H12BrClO4 — CID 165178855

IUPACmethyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Br)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H12BrClO4/c1-25-18(24)15-14(12-7-6-9(21)8-13(12)20)19(15)16(22)10-4-2-3-5-11(10)17(19)23/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyNORXJKVZPVHPJN-LSDHHAIUSA-N
MW419.66 g/mol
LogP4.05
Rot. Bonds2

About methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate

methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate (PubChem CID 165178855) has the molecular formula C19H12BrClO4 and a molecular weight of 419.66 g/mol. Its IUPAC name is methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
PubChem CID165178855
Molecular FormulaC19H12BrClO4
Molecular Weight419.66 g/mol
Exact Mass417.96
IUPAC Namemethyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Br)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H12BrClO4/c1-25-18(24)15-14(12-7-6-9(21)8-13(12)20)19(15)16(22)10-4-2-3-5-11(10)17(19)23/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyNORXJKVZPVHPJN-LSDHHAIUSA-N
XLogP4.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 54.05
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-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
The IUPAC name of methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate (CID 165178855) is methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate.
What is the SMILES notation for methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
The canonical SMILES for methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(Cl)cc2Br)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
The InChIKey is NORXJKVZPVHPJN-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H12BrClO4/c1-25-18(24)15-14(12-7-6-9(21)8-13(12)20)19(15)16(22)10-4-2-3-5-11(10)17(19)23/h2-8,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate?
methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate has a molecular weight of 419.66 g/mol, XLogP of 4.05, 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-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate is sourced from PubChem (CID 165178855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).