methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate

C15H17BrO4 — CID 22150684

IUPACmethyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate
SMILESCOC(=O)CC1Cc2cc(OCCCBr)ccc2C1=O
InChIInChI=1S/C15H17BrO4/c1-19-14(17)9-11-7-10-8-12(20-6-2-5-16)3-4-13(10)15(11)18/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyXSSHMDPWSNDALW-UHFFFAOYSA-N
MW341.20 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate

methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate (PubChem CID 22150684) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate
PubChem CID22150684
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Namemethyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate
SMILESCOC(=O)CC1Cc2cc(OCCCBr)ccc2C1=O
InChIInChI=1S/C15H17BrO4/c1-19-14(17)9-11-7-10-8-12(20-6-2-5-16)3-4-13(10)15(11)18/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyXSSHMDPWSNDALW-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate?
The IUPAC name of methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate (CID 22150684) is methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate is COC(=O)CC1Cc2cc(OCCCBr)ccc2C1=O.
What is the InChIKey of methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate?
The InChIKey is XSSHMDPWSNDALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-19-14(17)9-11-7-10-8-12(20-6-2-5-16)3-4-13(10)15(11)18/h3-4,8,11H,2,5-7,9H2,1H3.
What are the key properties of methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate?
methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate has a molecular weight of 341.20 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-bromopropoxy)-3-oxo-1,2-dihydroinden-2-yl]acetate is sourced from PubChem (CID 22150684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).