methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate

C16H19BrO3 — CID 79298958

IUPACmethyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCc1cc(Br)ccc1C2
InChIInChI=1S/C16H19BrO3/c1-10(2)16(14(18)19-3)15(20-16)7-6-11-8-13(17)5-4-12(11)9-15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyQTXIQMBWWABZLS-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.27
Rot. Bonds2

About methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate

methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate (PubChem CID 79298958) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate
PubChem CID79298958
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Namemethyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCc1cc(Br)ccc1C2
InChIInChI=1S/C16H19BrO3/c1-10(2)16(14(18)19-3)15(20-16)7-6-11-8-13(17)5-4-12(11)9-15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyQTXIQMBWWABZLS-UHFFFAOYSA-N
XLogP3.27
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate (CID 79298958) is methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate is COC(=O)C1(C(C)C)OC12CCc1cc(Br)ccc1C2.
What is the InChIKey of methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate?
The InChIKey is QTXIQMBWWABZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-10(2)16(14(18)19-3)15(20-16)7-6-11-8-13(17)5-4-12(11)9-15/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate?
methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate has a molecular weight of 339.23 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 79298958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).